Environmental Molecular Sciences Laboratory

A DOE Office of Science User Facility

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Computing: Cascade (Linux Cluster) - (avail. until Oct. 2020)

Cascade's 23,000 Intel processors have 184,000 gigabytes of memory available, about four times as much memory per processor as other supercomputers. The additional memory will allow scientists to use the processors more efficiently for biology, computational chemistry, materials science and atmospheric aerosols research.

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Instrument ID:
34218
Availability: 24 hours a day, 7 days a week

Custodians

Lee Ann McCue 509/375-2912 leeann.mccue@pnnl.gov

Publications

Radioactive iodine-129 (129I) poses a risk to groundwater due to its long half-life (~16M years), toxicity, and mobility in the environment. To...
Practical operation of lithium-oxygen batteries (LOBs) need to have a stable electrolyte against parasitic chemical reactions with reduced oxygen...
The capacity degradation mechanism in lithium nickel-manganese-cobalt oxide (NMC) cathodes (LiNi1/3Mn1/3Co1/3O2 (NMC333) and LiNi0.4Mn0.4Co0.2O2 (...
We report valence-to-core (VTC) X-ray emission spectroscopy (XES) measurements of the electrochemical sequence e-VOPO4, e-LiVOPO4, e-Li2VOPO4 and the...
Ni-rich layered transition metal oxide (NMC, LiNi1-x-yMxCoyO2, 1 – x – y = 0.6) is promising for high-energy-density lithium-ion batteries, but...
This study examined the solution-phase exchange reactions of triphenylphosphine (PPh3) ligands on Au8L7 2+ (L = PPh3) clusters with three different...
The reducibility of metal oxides, when serving as the catalyst support or the active sites themselves, plays an important role in heterogeneous...
An extensive experimental and theoretical study of the Ka and Kß high-resolution x-ray emission spectroscopy (XES) of sulfur-bearing systems is...
We have shown that the key state in N2 reduction to two NH3 by the enzyme nitrogenase is the E4(4H), ‘Janus’ intermediate, which has accumulated...
Sodium (Na)-ion batteries have been considered as one of the most promising power sources beyond Li-ion batteries. Although Na metal anode exhibits...
Electron transfer in proteins, which are considered electronic insulators1,2, occurs through tunneling or hopping a few nanometers via inorganic...
Radioiodine (129I) poses a risk to groundwater due to its long half-life, toxicity, and environmental mobility. 129I is present as iodate (IO3-) in...
Lithium-sulfur (Li-S) battery is one of the most promising candidates for the next generation energy storage systems. However, several barriers,...
The oxygen reduction reaction (ORR) is the cathode reaction in fuel cells and its selectivity for water over hydrogen peroxide production is...
A reduced set of reaction coordinates are often employed in chemistry to describe the collective change between reactants and products within the...
Proton incorporation offers a new strategy in transition metal functional oxides with novel electronic phase modulation. We demonstrate the proton...
The catalytic reduction of O2 to H2O is important for energy transduction in both synthetic and natural systems. Herein, we report a kinetic study of...
Lithium (Li) metal batteries (LMBs) are revitalized in recent years in response to the increasing demand for high energy density batteries. However,...
Recent spectroscopic, kinetic, photophysical and thermodynamic measurements have shown that activation of the enzyme nitrogenase for reduction of N2...
Supported single-atom catalysts (SACs) have gained increasing attention for improved catalytic activity and selectivity for industrially-relevant...
Resonant X-ray sum-frequency generation is calculated for excitations of the fluorine and oxygen core K-edge electrons in acetyl fluoride using real-...
Accurate electron attenuation lengths are of critical importance in using electron spectroscopic methods to quantitatively characterize complex...
Li metal anode has attracted wide attentions for high-energy cells, but there have been few reports of long term cycling and the degradation...
As one of the simplest volatile organic compounds (VOCs), glyoxal and its oxidation products were considered to be important precursors to aqueous...
We establish how the detailed structure and composition of the terminal layer of n-SrTiO3 (001) determine key surface electronic properties. We have...
Conventional electrolytes made by mixing simple Mg2+ salts and aprotic solvents, analogous to those in Li-ion batteries, are incompatible with Mg...
Density effect corrections (DEC) are applied to adjust raw CO2 fluxes measured by eddy covariance (EC) systems with open-path gas analyzers. DEC is...
Understanding the reactivity behavior of aluminum oxyhydroxide phases, widely present in nuclear waste tanks, in radiation environments is essential...
Gap junctions establish direct pathways for cells to transfer metabolic and electrical messages. The local lipid environment is known to affect the...
Integrating multifunctional optical imaging and photothermal properties within a single nanosystem is needed for the current nanomedicine application...
Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto and femtosecond...
The effect of Mo2C support on the activity of Cu has been investigated for the hydrodeoxygenation of glycerol using density functional theory and...
Oxidation of cysteine residues constitutes an important regulatory mechanism in the function of biological systems. Much of this behavior is...
Direct methane to methanol (MTM) conversion over heterogeneous catalysts is a promising route for valorization of methane. The methane CH bond...
Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as...
Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density...
The heats of formation of carbonate, bicarbonate and bicarbonate/hydroxide metal complexes and hydrated versions these complexes of Mg2+, Ca2+, Fe2...
This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen...
Subnanometer clusters exhibit unique properties not observed at the bulk or nanometer scale. Many applications, however, require clusters to be...
Low-energy minima structures for (CaCO3)n, n = 28, are predicted using bottom-up genetic algorithms in conjunction with density functional theory...
Understanding the formation and stability of ligated gold clusters is necessary to direct the scalable solution-phase synthesis of atomically-precise...
Metal-free boron nitride has recently been reported to exhibit high catalytic activity and selectivity towards oxidative dehydrogenation of propane (...
This work showcases cryogenic and temperature-dependent “iodide-tagging” photoelectron spectroscopy to probe specific binding sites of amino...
Super-concentrated aqueous electrolytes (‘water-in-salt’ electrolytes, or WiSE) enable various aqueous battery chemistries beyond the voltage...
Ethanol is a promising platform molecule for production of a variety of fuels and chemicals. Of particular interest is producing middle distillate...
Surface reactivity and ion transfer processes of anatase TiO2 nanocrystals were studied using Lithium bis(trifluoromethylsulfone)imide (LITFSI) as a...
A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-...
Organic matter (OM) metabolism in freshwater ecosystems is a critical source of uncertainty in global biogeochemical cycles, yet aquatic OM cycling...
Superionic conductivity in certain polymorphs of Ag2S has inspired numerous concepts for materials applications, but the relationship between the...
Rare biosphere represents the majority of Earth's biodiversity and performs vital ecological functions, yet little is known about its biogeographical...
Key chemical transformations require metal and redox sites in proximity at interfaces; however, in traditional oxide-supported materials, this...
Revealing temporal patterns of community assembly processes is important for understanding how microorganisms underlie the sustainability of...
1. Microorganisms underpin the sustainability of agroecosystems, but we have a poor understanding of how the assembly processes that govern microbial...
Lithium-oxygen (Li-O2) batteries with high reversibility require a stable electrolyte against the side reactions with Li metal anode and reactive...
LiNixMnyCo1-x-yO2 (NMC) cathode materials with Ni=0.8 have attracted great interest for application in high energy-density lithium (Li)-ion batteries...
It is important to understand the mechanisms controlling the removal of uranyl from solution from an environmental standpoint, particularly whether...
The characteristic pathway for degradation of halogenated aliphatic compounds in groundwater or other environments with relatively anoxic and/or...
The role of ligand field effects and many-body effects arising from angular momentum coupling and shake effects for the XPS of NiO, as a...
Noble gas (Ng) containing molecular anions are much scarcer than Ng containing cations. No Neon containing anion has been reported so far. Here, the...
Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the...
We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions...
Liquid phase, reductive deoxygenation of biomass derived platform chemicals over transition metal surfaces constitutes an efficient scheme for...
A well-characterized field site along a major river corridor was used to investigate the dynamic pathways and impacts of subsurface hydrogeologic...
The alanine transaminase (ALT) enzyme catalyzes the transfer of an amino group from alanine to ??- ketoglutarate to produce pyruvate and glutamate....
Oxide-supported Pt-group single atoms and clusters in the subnanometer size regime maximize the metal utilization and have shown extraordinary...
Here, we report the synthesis and experimental and theoretical characterizations of Au36-xAgx(SPh-tBu)24 alloy nanomolecule to atomic precision. By...
Understanding the energetics at the interface including the alignment of valence and conduction bands, built-in potentials, and ionic and electronic...
Negative ion photoelectron spectroscopy (NIPES) coupled with electrospray ionization (ESI) has been proved to be a powerful gas-phase spectroscopic...
Ecological functions and processes in the river corridor are influenced by the exchange of water, solutes, and energy between the surface stream and...
We investigate the formation mechanisms of vacancy-ordered phase and collective mass transport in epitaxial SrCrO3-d films using ab initio...
TDDFT simulations of the absorption and CD spectra of a Pd2Au36(SC2H4Ph)24 monolayer-protected cluster (MPC) are carried out with the aim of...
We demonstrate how the near-edge X-ray absorption ne structure (NEXAFS) spectroscopy of single and double core-hole states created by the ionization...
Microkinetic models based on first principles calculations have been developed for the vapor and liquid phase hydrodeoxygenation of propionic acid...
Plasmonic tip-sample junctions, at which the incident and scattered optical fields are localized and optimally enhanced, are often exploited to...
One of the common practices in the literature of molecular desorption is the comparison of theoretically (mostly using DFT) calculated single...
We studied a series of potassium-iodide clusters with formulas of (KI)nI- and (KI)nK+ (n = 1-3) by quantum chemical calculations. The calculated...
Alkylcarbonate ionic liquids are shown to be chemically active CO2 surrogates for transcarboxylating cyclohexene oxide to produce poly-carbonates....
The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a prototypical lignin derived compound, have been investigated over...
The effect of selective metallation of free-base ionic porphyrin tectons on the structural, electronic, and optical properties of their crystalline...
Obtaining statistical distributions by sampling a large number of conformations is vital for an accurate description of temperature-dependent...
Density functional theory molecular dynamics (DFT-MD) simulations are frequently used to predict the interfacial structures and dynamical processes...
Our civilization relies on synthetic polymers for all aspects of modern life; yet, inefficient recycling and extremely slow environmental degradation...
The interactions between hexafluoroisopropanol (HFIP) and halogen anions X? (F?, Cl?, Br?, and I?) have been investigated by negative ion...
The new Energy Exascale Earth System Model version 1 (E3SMv1) developed for the U.S. Department of Energy has significant new treatments of aerosols...
Ligand substitution reactions are common in solvated transition metal complexes, and harnessing them through initiation with light promises...
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic...
A comprehensive set of measurements and calculated metrics describing physical, chemical, and biological conditions in the river corridor is...
All three hydrogen atoms of the NH3 ligand of [Mn(depe)2(CO)(NH3)]+ are abstracted in reactions with 2,4,6-tri-tert-butylphenoxyl radical, resulting...
Pyruvic acid (PA) exists in fogs, aerosols and clouds. The photochemistry-driven reaction pathways of PA in the aqueous phase are more elusive than...
The air-liquid (a-l) interfacial chemistry of glyoxal is of great interest in atmospheric chemistry. We present molecular imaging of glyoxal and...
Hematite nanoparticles are abundant in the photic zone of aquatic environments, where they play a prominent role in photocatalytic transformations of...
Lithium (Li) pulverization during cycling is one of the most critical barriers for safe operation of Li metal batteries (LMBs). Here we report a new...
Supported single atoms provide the best utilization of noble metals and provide an opportunity to design new heterogeneous catalysts. However,...
Metal fluorides with high redox potential and capacity from strong metal-fluoride bonds and conversion reaction, makes them promising cathodic...
Prediction of solvation effects on the kinetics of elementary reactions occurring at metal-water interfaces is of high importance for the rational...
Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal...
Identifying the nature of an active site and understanding the reaction mechanism at the atomic level are of critical importance in the design of...
Ab initio Molecular Dynamics simulations and static Density Functional Theory calculations have been performed to investigate the reaction mechanism...
Ion channels in cell membranes control entry and exit of ions; their gating (opening and closing) is key to their functioning. It is known that...
Titanium oxide is the most widely used material for photocatalytic applications due to its low cost and environmental friendliness. One of the grand...
Surface-bound molecular rotors provide a useful way to study the structure and dynamics of molecular motion at the single-molecule level. However,...
Plasmon-enhanced chemical transformations at the solid-liquid interface can be imaged with high sensitivity, chemical selectivity, and nanoscale...
Enantioselective interactions underpin many important phenomena from biological mechanisms to chemical catalysis. In this regard, there is great...
The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and...
Direct, catalytic oxidation of methane to methanol (MTM) with molecular oxygen is a highly desirable process to valorize methane. We propose that Rh-...
2D layer structured material is often high-capacity ionic storage material with fast ionic transport within the layers. This appears to be the case...
An attractive two-dimensional semiconductor with tunable direct bandgap and high carrier mobility, black phosphorus (BP), is used in batteries, solar...
Some metal-organic (MO) lattices with a strong spin-orbit coupling (SOC) have been predicted to behave as two-dimensional topological insulators (2D-...
The abundance and sources of ice nucleating particles (INPs), particles required for heterogeneous ice nucleation, are long-standing sources of...
Alkali atoms are known to promote or poison surface catalytic chemistry. To explore alkali promotion of catalysis and to characterize discharge...
Aqueous rechargeable zinc-manganese dioxide batteries have great promise for large-scale energy storage due to the use of environmental friendly,...
TiO2 is an intensively studied photocatalytic material owing to its low cost and high activity. The anatase/rutile (A/R) mixed-phase TiO2 is...
First-principles calculations were performed using density functional theory with Hubbard corrections or hybrid exchange-correlation functionals, as...
TiO2 anatase (001) surface which usually exhibits (1 × 4) surface reconstruction has attracted lots of research interests for its potentially high...
Mimicking the natural photosynthesis in plants, Z-scheme water splitting is a promising strategy to improve photocatalytic activity. Searching for...
The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy...
Nanoparticle (NP) superlattices have attracted increasing attention due to their unique properties. However, key questions remain for predicting the...
Solvated electrons are known to be the lowest energy charge transfer pathways at oxide/ aqueous interface and the understanding of the electron...
Superparamagnetic iron oxide nanoparticles (SPIONs) are a foundational platform for a variety of biomedical applications. Of particular interest is...
Accurate long-range atmospheric transport (LRAT) modeling of polycyclic aromatic hydrocarbons (PAHs) and PAH oxidation products (PAH-OPs) in...
Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled...
Photocathodes are key components of electron injectors for X-ray free electron laser and X-ray energy recovery linacs, which generate brilliant,...
Lithium-oxygen (Li-O2) batteries have been regarded as one of the most promising next-generation battery technologies. However, these batteries have...
The homoleptic complexes of cerium with the tris(piperidinyl)imidophosphorane ligand, [NP(pip)3]-, present the most negative Ce3+/4+ redox couple...
Selectivity for An(III) vs. Ln(III) binding and extraction using dipicolinamide analogs containing the CQO vs. CQS groups was investigated in...
Catalytic conversion of CO2 and CH4 to value-added platform chemicals via the direct C-C coupling provides one of the most effective routes that not...
In this paper we analyze new approximations of the Green’s function coupled cluster (GFCC) method where locations of poles are improved by...
The selective hydrodeoxygenation (HDO) reaction is desirable to convert glycerol into various value-added products by breaking different numbers of...
High-voltage (>4.0 V) rechargeable lithium (Li) metal batteries face huge obstacles due to the high reactivity of Li metal with traditional...
Deoxydehydration (DODH) is an emerging biomass deoxygenation process whereby vicinal OH groups are removed. Based on DFT calculations and...
Reactive transport modeling of microbially mediated processes has contributed significantly to an improved understanding of elemental cycling in...
Chemically binding argon (Ar) at room temperature has remained the privilege of the most reactive electrophiles, all of which are cationic (or even...
We report a joint benchmark study on the electronic stability of closo-dodecaborate [B12H12]2- employing negative ion photoelectron spectroscopy and...
Computational catalyst screening has the potential to significantly accelerate heterogeneous catalyst discovery. Typically, this involves developing...
The ability to deposit intact polyatomic ions with well-defined composition, charge state, and kinetic energy onto surfaces makes preparative mass...
Identifying and characterizing the atomic-scale interaction of methanol with oxidized Cu surfaces is of fundamental relevance to industrial reactions...
In the present work, the interactions between Cun (n=1~4) clusters and three low-index structural CeO2 (111, 110, 100) surfaces were investigated...
Adsorbed hydrogen and phenol on Pt nanoparticles during (electro)catalytic hydrogenation are explored by combining X-ray absorption spectroscopy and...
We describe a new orbital space molecular orbital (MO) decomposition approach to analyze real-time spectra. We have combined this approach with our...
Technetium-99 (Tc) contamination remains a major environmental problem at legacy nuclear reprocessing sites, including the Hanford Site (Washington...
Inspired by the experimentally synthesized Na12@[(UO2)(O2)1.5]20 8@ (“Na12@U20”) cluster, we have explored computationally the substitution of...
Belowground microbial communities strongly influence ecosystem function such that predicting function may rely on understanding ecological processes...
NUF3 is identified as having a NRU triple bond, as has been previously found (Andrews et al., Angew. Chem. Int. Ed., 2008, 47, 5366). By contrast,...
Metal sulfides, such as CuS, SnS2, Co9S8, MoS2, are high capacity anode materials for Li-ion batteries. However, these materials go through a...
In the present work, phase transition mechanisms from semiconducting 2H phase to metallic 1T phase in MoS2 nanosheets were studied using density...
Cryptomelane-type a-MnO2 has been demonstrated as a promising anode material for high-energy Li-ion batteries (LIBs) due to its high capacity and...
The aqueous solvation structure of the Na+ ion is studied both by molecular dynamics (MD) simulations and K-edge X-ray absorption near edge...
The interfacial stability is one of the crucial factors affecting long-term cyclability of lithium (Li) metal batteries (LMBs). While cross...
River corridors are a fundamental element of the Earth system that integrate surface water, the subsurface, as well as the land and vegetation...
Silicon (Si) nanowires with a silicon oxide (SiOx) shell were observed in situ during lithiation and delithiation using transmission electron...
Solid liquid interfacial reaction plays a crucial role for rechargeable battery and the reaction product is normally termed as solid liquid...
We present the results of combined experimental photoelectron spectroscopy and theoretical modeling studies of solvated dicarboxylate species (-O2C(...
Passive NOx adsorption using zeolite supported Pd catalysts has been considered one of most effective methods for low-temperature NO storage in...
(12/12)CASPT2, (16/14)CASPT2, B3LYP, and CCSD(T) calculations have been carried out on 1,8-Naphthoquinone (1,8-NQ), in order to predict the low-lying...
The size, size distribution and stability of colloidal nanoparticles are greatly affected by the presence of capping ligands. Despite the key...
When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for...
Lithium (Li) metal with very high specific capacity makes it one of the ideal anode for high energy batteries. However, Li dendrite growth and the...
This special issue of Water brings together ten studies on groundwater contamination and remediation. Common themes include practical techniques for...
Computational chemistry-guided designs of chemoresponsive liquid crystals (LCs) with pyridine or pyrimidine groups that bind to metal-cation-...
Metal-EDTA complexes are commonly existed as biological redox reagents. We havegenerated a series of such complexes, [EDTA•M(III)]- (M = Al, Sc, V-...
We present an extensive first-principles time-dependent density-functional theory (TDDFT) study of the optical response of small (M/M’)6 and (M)3(...
The design of monolithic U-Mo fuel elements fabricated from low-enriched uranium for use in high-power research reactors requires bonding of the fuel...
Using mean-field microkinetic modeling with parameters derived from density functional theory calculations and harmonic transition state theory, we...
In this paper we present an efficient implementation for the analytical energy- dependent coupled cluster Green’s function with singles and doubles...
The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to new device concepts and emerging technologies in light-...
An approach for modeling electron transfer in solids and at surfaces of iron - (oxy- hydr)oxides and other redox active solids has been developed for...
In nanometer clusters (NCs), each atom counts. It is the specific arrangement of these atoms that determines the unique size-dependent...
Nanowires (NWs) synthesized via chemical vapor deposition (CVD) process have demonstrated significant improvement in lithium storage performance...
Defects on oxide surfaces play a crucial role in surface reactivity and thus it is crucial to understand their atomic and electronic structures. The...
High gravimetric/volumetric capacity and low working potential make Si as one of the ideal candidate anode materials for lithium ion batteries....
The structural evolution of Li2MoO3 during electrochemical delithiation/lithiation is reported. Li2MoO3 undergoes an irreversible crystalline to...
Charge transfer in transduction of light to electrical or chemical energy at heterojunctions of metals with semiconductors or semimetals is believed...
Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS- (A = C14H10 or anthracene) were generated via electrospray ionization, and characterized...
We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical...
In contrast with theoretical predictions in which anatase TiO2(001) and its (1 × 4) reconstructed surfaces are highly reactive, recent experimental...
Solid-state batteries are considered the holy grail of next-generation battery technology, meeting the ever-increasing demand for energy storage that...
It is well recognized that high rate cycling of battery, as compared with the case of low rate, is often accompanied by a compromised performance,...
Semiconductor doping is often proposed as an effective route to improving the solar energy conversion efficiency by engineering the band gap; however...
Thio-Lithium Superionic Conductor (Thio-LISICON) Li10GeP2S12 equivalent Li10SnP2S12 (LSPS) is comparable in ionic conductivity yet with a lower cost...
Van der Waals (vdW) heterostructures of transition-metal dichalcogenide (TMD) semiconductors are central not only for fundamental science, but also...
The notion that solvents can affect the chemical reactivity has been prevalent in the homogeneous catalysis community, going back as far as 1863.(1)...
Lithium (Li) metal is considered as the ideal anode for high energy density rechargeable Li metal batteries (LMBs). However, the morphology...
Integrating plasmonic nanoparticles with semiconductor substrates introduces strong optical resonances that extend and enhance the spectrum of...
Rechargeable lithium metal batteries (LMBs) are regarded as the “holy grail” of energy storage systems, but their practical applications have...
Solvated electron states at the oxide/aqueous interface represent the lowest energy charge-transfer pathways, thereby playing an important role in...
Density functional theory (DFT) and microkinetic modeling are used to examine the water-gas shift (WGS) reaction on TiO2(110)-supported single Pt...
Fully spin-polarized hole current is theoretically proposed to be generated by photoexcitation in the impurity states of the MoS2 monolayer with...
Gold (Au) catalysts exhibit significant size effect, but its origin has been puzzling for long. It is generally believed that supported Au clusters...
The development of functional electrolytes that are stable with both the lithium (Li) anode and the 4-V cathode is of significant importance to...
Hot electron cooling by energy loss to heat through electron-phonon (e-ph) interaction is an important mechanism that can limit the efficiency of...
The two-dimensional electron gas (2DEG) formed at the interface between two insulating materials LaAlO3 (LAO) and SrTiO3 (STO) has recently generated...
Mechanistic interpretations of rates and in situ IR spectra combined with density functionals that account for van der Waals interactions of...
As the attraction of creating biofuels and bio-based chemicals from lignocellulosic biomass has increased, researchers have been challenged with...
Although diazeniumdiolates (X[N(O)NO]-) are extensively used in biochemical, physiological, and pharmacological studies due to their ability to...
Periodic, self-consistent density functional theory (DFT-GGA, PW91) calculations are used to study the reaction mechanism for nitric oxide (NO)...
Hydrodesulfurization is a process to produce ultralow-sulfur diesel fuel. Although promoted molybdenum sulfide (MoS2) catalysts have been used...
We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au2I3- cluster, which is found to exhibit two types of...
A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under...
Periodic density functional theory calculations and microkinetic modeling are used to investigate the associative carboxyl pathways of the water-gas...
Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in...
Gas-to-particle phase partitioning controls the pathways for oxidized mercury deposition from the atmosphere to the Earth's surface. The propensity...
Lithium metal batteries face safety and low Coulombic Efficiency barriers. Superconcentrated electrolyte is stable with lithium metal but exhibits...
Formic acid (HCOOH) decomposition on transition metal surfaces is important for hydrogen production and for its electro-oxidation in direct HCOOH...
We report here theoretical evidence for an enhancement in CO activation to form C1 monomers at locations near growing hydrocarbon chains as a result...
A combined experimental and theoretical approach has investigated the complex speciation of Rh(III) in hydrochloric and nitric acid media, as a...
Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of...
Rh/SiO2 catalysts promoted with Fe and Mn are selective for synthesis gas conversion to oxygenates and light hydrocarbons at 523 K and 580 psi....
cIn this study, we report a nonmetal plasmonic MoS2@TiO2 heterostructure for highly efficient photocatalytic H2 generation. Large area laminated Z-...
Au38(SR)24 is one of the most extensively investigated gold nanomolecules along with Au25(SR)18 and Au144(SR)60. However, so far it has only been...
We use density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5- 1.0 nm diameter...
We developed an efficient solvent- and catalyst-free direct polytrifluoromethylation of solid perylene-3,4,9,10-tetracarboxylic dianhydride that...
We present a joint experimental and computational study of the hexacyanoferrate aqueous complexes at equilibrium in the 250 meV to 7.15 keV regime....
We report for the first time the interconversion between two nanomolecules: Au36(SPhX)24, (where X = -H or -tBu) and Au 30(S-tBu)18. This is...
Engineering the elemental composition of metal nanocrystals offers an effective strategy for the development of catalysts or electrocatalysts with...
A molecular-level understanding of the reactions that occur at the lithium-metal anode/electrolyte interphase is essential to improve the performance...
Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic...
A series of trans-bis(imido) uranium complexes were examined using relativistic density functional theory. Their electronic structures can be tuned...
The conversion of diols on partially reduced TiO2(110) at low coverage was studied using variable-temperature scanning tunneling microscopy,...
We present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface...
The relative stability and electron loss process of Multiply Charged Anions have been traditionally explained in terms of the classical Coulomb...
A cost-effective catalyst should have a high dispersion of the active atoms, together with a controllable surface structure for the optimization of...
Amino acids are recognized as important components of atmospheric aerosols, which impact on the Earth’s climate directly and indirectly. However,...
The reduced surface of a natural Hematite single crystal a-Fe2O3(0001) sample has multiple surface domains with di!erent terminations, Fe2O3(0001),...
Reaction of C60, C6F5CF2I, and SnH(n-Bu)3 produced, among other unidentified fullerene derivatives, the two new compounds 1,9-C60(CF2C6F5)H (1) and 1...
Ions are promising building blocks for tunable self-organizing materials with advanced technological applications. However, because of strong Coulomb...
Lithium-ion sulfur batteries use non-metal materials as the anode to address safety concerns associated with lithium metal anode. However,...
Ligand-protected Au clusters are non-bleaching fluorescence markers in bio- and medical applications. We show that their fluorescence is an intrinsic...
Silicon is of significant interest as a next-generation anode material for lithium-ion batteries due to its extremely high capacity. The reaction of...
Liquid phase dehydration of 1-octdecanol, which is intermediately formed during the hydrodeoxygenation of microalgae oil, has been explored in a...
Alkylated mercury species (monomethylmercury, MeHg, and dimethylmercury, DMeHg) exhibit significant bioaccumulation, and pose significant risks to...
We propose a new family of 3D Dirac semimetals based on XAuTe (X = K, Na, Rb) ternary honeycomb compounds, determined based on first-principles...
Naphthalocyanines (Ncs) are promising candidates for future components in electronic devices and applications. To maximize the efficiency of Nc...
To account for thermal and entropic effects caused by the dynamics of the motion of the reaction intermediates, ethanol adsorption on the Brønsted...
We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model...
Industrial olefin metathesis catalysts generally suffer from low reaction rates and require harsh reaction conditions for moderate activities. This...
Dimethyl ether is an attractive alternative to petroleum fuels due to its physical properties, comparable energy density to methanol and ethanol, and...
Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for neutral and singly charged magnesium...
The investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis...
Density functional theory (DFT) has been used to investigate the plausibility of water addition to the simple mononuclear ruthenium complexes, [(NH3)...
The effects of structure and size on the selectivity of catalytic furfural conversion over supported Pt catalysts in the presence of hydrogen have...
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their...
We report the use of computational chemistry methods to design a chemically responsive liquid crystal (LC). Specifically, we used electronic...
Elementary steps that mediate ethanol dehydration to alkenes and ethers are determined here from rate and selectivity data on solid acids of diverse...
A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various...
As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134,...
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage...
As described in the main text, we classified our voltammograms into four types. For phenols, most compounds were type I or type II, except four...
The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods...
We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional...
To enable next-generation high-energy-density lithium (Li) metal batteries (LMBs), an electrolyte that has simultaneous high Li metal Coulombic...
Early stages of the reduction and nucleation of solution-phase gold clusters are largely unknown. This is due, in part, to the high reaction rates...
Spinel-structured LiMn 2 O 4 (LMO) is a desirable cathode material for Li-ion batteries due to its low cost, abundance, and high power capability....
Anatase TiO2(001) surface arouses lots of research interests since it is believed to be the most reactive surface. However, recent STM measurements...
Mixed Pt–Pd clusters deposited on oxides have been of great interest to catalysis. Clusters containing Pt and Pd in roughly equal proportions were...
The present study shows a design concept for fabricating Fe-PyNG hybrid via strong coupling between FePc and pyridine-N. The prominent features of...
Ethane dehydrogenation on pristine and AlOx decorated Pt surfaces was studied using density functional theory (DFT) calculations and reaction...
Quantitative structure–activity relationships (QSARs) have long been used in the environmental sciences. More recently, molecular modeling and...
Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are...
The dehydration and dehydrogenation reactions of one and two 1,2-ethanediol and 1,3-propanediol molecules on (MO3)3 (M = Mo, W) nanoclusters have...
Pure and doped sub-nanoclusters can exhibit superb catalytic activity, which, however, strongly depends on their size, shape, composition, and the...
Extreme events such as heat waves, floods, and droughts, have become more frequent since the 1950s1-2. This is likely caused through changes in...
Developing the ability to synthesize compositionally and morphologically well-defined gibbsite particles at the nanoscale with high yield is an...
Chemoselective blocking of the phenolic hydroxyl (Ar-OH) group by methylation was found to suppress secondary repolymerization and charring during...
Photocatalytic activity depends on the optimal alignment of electronic levels at the molecule- semiconductor interface. Establishing the level...
Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex...
Due to its high energy efficiency, sodium-oxygen (Na-O2) batteries have been extensively studied recently. One of the critical challenges for the...
Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D...
A new technique to measure energy-level alignment at a metal–molecule interface between the Fermi level of the metal and the frontier orbitals of...
The use of certain ionic liquids (ILs) as pretreatment solvents for lignocellulosic biomass has gained great interest in recent years due to the ILâ...
Mechanistic assessments based on kinetic and isotopic methods combined with density functional theory are used to probe the diverse pathways by which...
Combined collision-induced dissociation mass-spectrometry experiments and DFT calculations were employed to elucidate the molecular structure of "...
Iron is the principal catalyst for the ammonia synthesis process and the Fischer–Tropsch process, as well as many other heterogeneously catalyzed...
We detail the calculation of rotatory strengths as an extension of the complex polarizability algorithm of time dependent density functional theory (...
The chemical reactivity of different surfaces of titanium dioxide (TiO2) has been the subject of extensive studies in recent decades. The anatase...
C–C cleavage in C2–C10 n-alkanes involves quasi-equilibrated C–H activation steps to form dehydrogenated intermediates on surfaces saturated...
Neutral group 6B (Cr, Mo, W) pentacarbonyl complexes M(CO)5-L possessing various P-ligands such as phosphines, phosphaalkenes, and phospha-...
Methylamine is the simplest aliphatic amine found in human urine, blood, and tissues. It is thought to play a significant part in central nervous...
The electron affinities of C70 derivatives with trifluoromethyl, methyl and cyano groups were studied experimentally and theoretically using low-...
Lithium (Li) ion battery (LIB) has penetrated almost every aspects of human life, from portable electronics, vehicles to grids, and its operation...
Three short-lived, anionic intermediates, ISO3–, IS2O3–, and IS2O4–, are detected during reactions between ozone and aqueous iodine/sulfur...
Free energy calculations for eight enol isomers of malonaldehyde (MA) and simulation of the ultraviolet (UV) absorption spectrum in both the gas...
Electrical geophysical methods, including electrical resistivity, time-domain induced polarization, and complex resistivity, have become commonly...
A low temperature (210°C) aluminothermic reduction reaction process has been developed to synthesis porous silicon (Si) as an anode for Li ion...
We report the first in situ ambient pressure X-ray photoelectron spectroscopy (APXPS) study of the binding of oxygenated species to the active sites...
Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional...
Dicarboxylic acids represent an important class of water-soluble organic compounds found in the atmosphere. In this work we are studying properties...
We proposed based on first principles density functional theory calculations that a nano-scale thin film based on a polar–nonpolar transition-metal...
Here we report X-ray crystal structure, spectroscopic and theoretical characterization of Au21S(SAdm)15 (SAdm = adamantanethiol). Single-crystal X-...
Abstract Catalytic decomposition of formic acid (HCOOH) has attracted substantial attention since HCOOH is a major by-product in biomass...
Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab...
The redox and associative carboxyl pathways of the water-gas shift reaction have been investigated at a corner Pt site of the Pt/TiO2 (110) interface...
By scanning tunneling microscopy and spectroscopy, we study nearly free electron band formation of the s*lowest unoccupied molecular orbital of C6F6...
Car-Parrinello molecular dynamics (CPMD) simulations have been used to examine the hydration structures, coordination energetics and the first...
We present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface...
The longest-wavelength p-to-p* electronic excitations of rhodamine-like dyes (RDs) with different group^^16 heteroatoms (O, S, Se, Te) have been...
We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle,...
Nanostructured palladium-copper electrocatalysts with Pd:Cu ratios of 1:3, 1:1, and 3:1 were synthesized using a Sacrificial Support Method (SSM) in...
We investigated the adsorption and decomposition of formaldehyde (HCHO) molecule on stoichiometric rutile TiO2(110) surface using first principles-...
The atomic order in layered-layered composites with composition xLi2MnO3·(1 - x)LiCoO2 is investigated with first-principles calculations at the GGA...
Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic...
Understanding the structural stability and dynamics at the interface between the solid metal oxide and aqueous phase is significant in a variety of...
Cathode materials that can cycle > 1 Li+ per transition metal are of substantial interest to increase the overall energy density of lithium-ion...
Nonaqueous lithium–oxygen batteries have a much superior theoretical gravimetric energy density compared to conventional lithium-ion batteries, and...
We report low-temperature photoelectron spectra of isolated gas-phase complexes of the hexachloroplatinate dianion bound to the nucleobases uracil,...
Tetraoctylammonium bromide is used in the Brust-Schiffrin nanoparticle synthesis to phase-transfer chloroaurate ions from the aqueous phase to the...
Recently Debe et al. reported that Pt3Ni7 leads to extraordinary Oxygen Reduction Reaction (ORR) activity. However, several reports show that hardly...
Low-temperature fuel cells are efficient energy conversion devices that face a number of hurdles toward commercialization, including difficulties in...
A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related...
Efficient capture of CO2 by chemical means requires a microscopic understanding of the interactions of the molecule-substrate bonding and adsorption-...
A combined theoretical and experimental approach is presented that uses a comprehensive mean-field microkinetic model, reaction kinetics experiments...
ESI of 1:1 mixtures of Th(ClO4)4 and ligand TMOGA in acetonitrile resulted in the observation of the TMOGA supported tetracation, Th(L)34?, in the...
The long-term cycling performance, rate capability, and voltage stability of lithium (Li) metal batteries with LiNi0.76Mn0.14Co0.10O2 (NMC76)...
Hybridization of atomic orbitals in graphene on Ni(111) opens up a large energy gap of ˜ 2.8 eV between nonhybridized states at the K point. Here we...
Layered lithium transition metal oxides (LTMO) are promising candidate cathode materials for next generation high energy density lithium ion battery...
A first-principles density functional theory study was performed to elucidate the mechanism of dimethyl ether electro-oxidation on three low-index...
An effective strategy for reducing the Pt content while retaining the activity of a Pt-based catalyst is to deposit the Pt atoms as ultrathin skins...
This paper describes and demonstrates two methods of providing a-priori information to a surface-based time-lapse three-dimensional electrical...
Surface-supported liquid crystals (LCs) that exhibit orientational and thus optical responses upon exposure to ppb concentrations of Cl2 gas are...
Core–shell nanocrystals offer many advantages for heterogeneous catalysis, including precise control over both the surface structure and...
Development of advanced high energy density lithium ion batteries is important for promoting electromobility. Making electric vehicles attractive and...
In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (...
Atomic layer deposition (ALD) was used to deposit Ni and Pt on alumina supports to form monometallic and bimetallic catalysts with initial particle...
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries...
In this paper we report on the parallel implementation of the coupled-cluster (CC) Green function formulation (GF-CC) employing single and double...
Reducing the electrolyte amount is critical for high practical specific energy of Li-S batteries. The lean electrolyte condition raises a complex...
The performance of a Sr2Fe1.5Mo0.5O6-d (SFMO) perovskite anode has been investigated under solid oxide fuel cell conditions while operating on CO and...
Mechanical and structural properties of ionically self-assembled nanostructures of meso-tetra(4-sulfonatophenyl)porphyrin (TSPP) and meso-tetra(4-...
Although ammonium ion–water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, the...
The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been...
DFT-MD simulations (PBE96 and PBE0) with MD-XAFS scattering calculations (FEFF9) show near quantitative agreement with new and existing XAFS...
We present a general optimization-based frame-work for (i) ab initio and experimental data driven mechanistic modeling and (ii) optimal catalyst...
Direct alcohol fuel cells (DAFCs) represent the best alternative to batteries for portable and auxiliary power units application due to the high...
Tip-enhanced Raman scattering (TERS) can be used to image plasmon-enhanced local electric field variations with extremely high spatial resolution...
The geometric and electronic structures of the 9-coordinate CmIII ion solvated with both water and methanol are systematically investigated using...
Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong...
We establish a new estimate for the interaction energy between two benzene molecules in the parallel displaced (PD) conformation by systematically...
The production of ethylene without its hydrogenation to ethane is a challenge for several catalytic processes. Here, we present a catalyst screening...
The transformation of biomass into liquid fuels is of great importance. Previous work has demonstrated the capability of specific ionic liquids (ILs...
Recently Debe et al. reported that Pt3Ni7 leads to extraordinary Oxygen Reduction Reaction (ORR) activity. However, several reports show that hardly...
Nearly free electron (NFE) states with density maxima in nonnuclear (NN) voids may have remarkable electron transport properties ranging from...
Small particles called aerosols act as nucleation sites for cloud drop formation, affecting clouds and cloud properties – ultimately influencing...
Sodium (Na) metal is a promising anode for Na ion batteries. However, the high reactivity of Na metal with electrolytes and the low Na metal cycling...
A combination of N 1s X-ray photoelectron spectroscopy (XPS) and first principles calculations of nitrogen-containing model electrocatalysts was used...
We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO2 (An=Th, Pa, U,...
A series of CuCo2O4 catalysts were synthesized by pore forming, sol-gel, spray pyrolysis and sacrificial support methods. Catalysts were...
In the data used for fitting the N4 ground-state potential energy surface (PES), several CASPT2 calculations did not converge to the correct ground...
We introduce a class of gold nanomolecules exhibiting anisotropy as a major feature by reporting steady-state and time-resolved photoluminescence and...
Scanning tunneling microscopy (STM) is used to study for the first time the reversible binding of imidazole (Im) and nickel(II) octaethylporphyrin (...
Core-resonant circular dichroism (CD) signals are induced by molecular chirality and vanish for achiral molecules and racemic mixtures. The highly...
The effects of major airborne contaminants (SO2, NO2 and CO) on the spatial performance of Fe/N/C cathode membrane electrode assemblies were studied...
The surface chemistry of silica is strongly affected by the nature of chemically active sites (or defects) occurring on the surface. Here, we employ...
Zirconia has been viewed as a material of exceptional resistance to amorphization by radiation damage, and was consequently proposed as a candidate...
Advanced composite electrodes containing multiple active components are often used in lithium-ion batteries for practical applications. The...
We studied the thermodynamic isotope effects (TIEs) and kinetic isotope effects (KIEs) for H2/D2 dissociative adsorption using periodic, density...
The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-...
Incorporation of economically or environmentally consequential polyvalent metals into iron (oxyhydr)oxides has applications in environmental...
Dissociation of molecular hydrogen is an important step in a wide variety of chemical, biological, and physical processes. Due to the light mass of...
We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional...
Spatial and morphology control over lithium (Li) metal nucleation/growth, as well as improving Li Coulombic efficiency (CE) are of the most...
In this study we combined experimental approaches and density functional theory to evaluate novel platinum-based materials as electrocatalysts for...
A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is...
The optical response of excited states is a key property used to probe photo-physical and photo-chemical dynamics. Additionally, materials with a...
The photophysics of Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite...
Density functional theory and classical electrostatics are used to develop reactivity descriptors for catalysis by solid acids. Acid strength, as...
Nanocages have received considerable attention in recent years for catalytic applications owing to their high utilization efficiency of atoms and...
Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here...
Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular...
We investigate the spectroscopy and photoinduced electron dynamics within the conduction band of reduced rutile TiO2(110) surface by multiphoton...
Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica...
Bimetallic catalysts provide the ability to tune catalytic activity, selectivity, and stability. Model catalysts with size-selected bimetallic...
Atomic chlorine is known to interact strongly with most late transition metal surfaces. This work aims to identify the relevant chlorine coverage...
Hot electron processes at metallic heterojunctions are central to optical-to-chemical or electrical energy transduction. Ultrafast nonlinear...
Using high-resolution scanning tunneling microscopy (STM) we have studied the oxidation of ultrathin FeO films grown on Pt(111). At the initial stage...
The structural and electronic properties of monomeric uranyl peroxo complexes with aquo, hydroxo, fluoro, carbonate, and nitrate ligands have been...
Based on density functional theory calculations and simulation, a detailed mechanism is presented on the formation of the secondary building unit (...
A ternary Ag/ZrO2/SiO2 catalyst system was studied for the single-step conversion of ethanol to butadiene by varying the catalyst composition (Ag, Ir...
Adsorption of 35 molecules, comprising of organonitrogen and organosulfur compounds and hydrocarbons relevant to hydrotreating, was studied on the...
Knowledge of the frontier levels’ alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O...
Direct dynamics simulations were used to study dissociation of the [CH3--I--OH]- complex ion, which was observed in a previous study of the OH- +...
The presence of Cu in reactions of triphenylene (TRPH) and 1,4-C4F8I2 at 360 °C led to regiospecific substitution of TRPH ortho C(ß) atoms to form...
Water-gas shift (WGS) reaction over a series of ceria-based mixed oxides supported Cu catalysts was investigated using a combined experimental and...
Here we investigate via first-principles simulations the optical absorption spectra of three different Au30(SR)18 monolayer-protected clusters (MPC...
Pt-based core-shell (M@Pt where M stands for core element) nanoparticles (NPs) have recently been under increasing scrutiny in the fields of fuel...
The structure, stability, and catalytic activity of a number of single- and double-wall platinum (n,m) nanotubes ranging in diameter from 0.3 to 2.0...
This study aims to reliably assign the vibrational sum frequency generation (SFG) spectrum of a-pinene at the vapor/solid interface using a method...
Combined core level spectroscopy, valence spectroscopy and density functional theory studies have probed the terephthalic acid (TPA) adsorption...
Uranophane is a rare U(VI) secondary silicate mineral formed in nature by the oxidation of the primary mineral uraninite. It is also relevant to the...
Noble-metal nanocages with ultrathin (less than 2 nm) walls and well-defined facets have received great interest owing to their remarkable...
Here, we report that the pore opening of SAPO-34 can be significantly modified by an adsorbed surface methoxy species during induction of the...
The corrosion of aluminum current collectors and the oxidation of solvents at a relatively high potential have been widely investigated with an aim...
Doped Li8ZrO6 (LZO) is a pseudolayered material under consideration for lithium-ion battery cathodes and solid electrolyte coatings. The effects of...
Inverse-micelle-encapsulated water formed in the two-phase Brust-Schiffrin method (BSM) synthesis of Au nanoparticles (NPs) is identified as...
Supported early transition metal oxides have important applications in numerous catalytic reactions. In this article we review preparation and...
Lithium (Li) metal is one of the most promising candidates for the anode in high-energy-density batteries. However, Li dendrite growth induces a...
Metal-organic frameworks (MOFs) have many potential uses for separations, storage, and catalysis, but their use as intercalation hosts for batteries...
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111...
Clustering an anion with one or more neutral molecules is a stabilizing process that enhances the oxidation potential of the complex relative to the...
The Negative Ion Photoelectron (NIPE) spectrum of 1,2,4,5-tetraoxatetramethylenebenzene (TOTMB) shows that, like the hydrocarbon, 1,2,4,5-...
Olivine-structured LiMn1-xFexPO4 has become a promising candidate for cathode materials owing to its higher working voltage of 4.1 V and thus larger...
Polycyclic aromatic hydrocarbons (PAHs) have toxic impacts on ecosystems and human health. Laboratory measurements show that one of the most...
Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron,...
Control of structure at the atomic level can precisely and effectively tune catalytic properties of materials, enabling enhancement in both activity...
The effects of surface acidity on the cascade ethanol-to-isobutene conversion were studied using ZnxZryOz catalysts. The ethanol-to-isobutene...
The surface configuration of pristine layered oxide cathode particles for Li-ion batteries significantly affects the electrochemical behavior, which...
Photogenerated charge carrier dynamics near molecule/TiO2 interfaces are important for the photocatalytic and photovoltaic processes. To understand...
We provide a structure–function relationship study of an organic crystalline photoconductor composed of oppositely charged ionic porphyrins. Nano...
Oxalic acid is believed to play an important role in the formation and growth of atmospheric organic aerosols. However, as a common organic acid, the...
The interactions between sulfur and the Sr2Fe1.5Mo0.5O6-d (SFMO) perovskite anode are investigated using periodic density functional theory (DFT)...
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency...
The effects of aqueous phase on the reactivity of phenol hydrogenation over Pt and Ni catalysts were investigated using density functional theory...
Due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces...
Despite the major advancements in colloidal metal nanoparticles synthesis, a quantitative mechanistic treatment of the ligand’s role in controlling...
A combination of periodic, self-consistent density functional theory (DFT-GGA-PW91) calculations, reaction kinetics experiments on a SiO2-supported...
Microkinetic models, combined with experimentally measured reaction rates and orders, play a key role in elucidating detailed reaction mechanisms in...
Secondary organic aerosols (SOA) are large contributors to fine particle loadings and radiative forcing, but are often represented crudely in global...
Field-scale biostimulation and desorption tracer experiments conducted in a uranium (U) contaminated, shallow alluvial aquifer have provided insight...
The effects of lithium imide and lithium orthoborate dual-salt electrolytes of different salt chemistries in carbonate solvents on the cycling...
The relatively poor solubility of lignin in most pretreatment solvents remains one of the biggest challegnes in lignin valorization to improve...
During the cycling of Li-O2 batteries the discharge process gives rise to dynamically evolving agglomerates composed of lithium-oxygen nanostructures...
In this study, the influence of two quinones (1,2- and 1,4-benzoquinone) on the operation and mechanism of electron transfer in PQQ-dependent glucose...
Cis-pinic acid is one of the most important oxidation products of a-pinene – a key monoterpene compound in biogenic emission processes affecting...
Zr surface modification was performed on Li- and Mn-rich (LMR) cathode material (Li1.2Ni0.13Co0.13Mn0.54O2) to suppress the detrimental phase...
When secondary organic aerosol (SOA) particles are formed by ozonolysis in the presence of the gas21#ase polycyclic aromatic hydrocarbons (PAHs),...
The reaction mechanism of the hydrodeoxygenation (HDO) of levulinic acid (LA) to ?-valerolactone (GVL) has been investigated over a Ru(0001) model...
The stability of the lithium bis(oxalate) borate (LiBOB) salt against lithium peroxide (Li2O2) formation in an aprotic Li–O2 (Li–air) battery is...
Synthesis, crystallographic characterization, and molecular self-assembly of two novel cyclotrimeric gold(I) complexes, Au3[3,5-(COOEt)2Pz]3 (Au3Pz3...
Au38(SCH2CH2Ph)24 nanomolecules upon etching with tert-butylthiol undergo core-size conversion to green-gold Au3 0 (S-tBu) 1 8 via Au36(SCH2CH2Ph)24-...
Size-selected supported clusters of transition metals can be remarkable and highly tunable catalysts. A particular example is Pt clusters deposited...
Covering 71% of the Earth’s surface, oceans represent a significant global source of atmospheric aerosols. The size and composition of sea spray...
CH4 adsorption was studied experimentally and theoretically on ZSM-5, MOR, and ZSM-12 zeolites using calorimetric measurements at 195 K and plane...
Activation of the oxo bond of uranyl, UO22+, was achieved by collision induced dissociation (CID) of UO2(N3)Cl2– in a quadrupole ion trap mass...
Rigid tricyclic locked in all axial 1,3,5-cyclohexanetriol derivatives with 0–3 trifluoromethyl groups were synthesized and photoelectron spectra...
Proposed in theory and confirmed to exist, anion?? interactions have been recognized as new and important non-covalent binding forces. Despite...
Polyethylene terephthalate (PET) is of significant commercial importance, but is difficult to recycle. Chemical inertness and resistance to...
The electro-oxidation of dimethyl ether (DME) was investigated using periodic, self-consistent density functional theory (DFT) calculations on the (...
We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5–1.0 nm...
Au2P3, the only metastable binary phase of gold phosphide, has been discovered to exhibit remarkable semiconductor properties among metal phosphides...
We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density...
The instability of lithium (Li) metal anode due to the dendritic growth and low Coulombic efficiency hinders the practical application of the well-...
Pinonic acid, a C10-monocarboxylic acid with a hydrophilic –CO2H group and a hydrophobic hydrocarbon backbone, is a key intermediate oxidation...
The oxygen reduction reaction (ORR) is one of the major factors that is limiting the overall performance output of microbial fuel cells (MFC). In...
A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the a, ß, and ?...
The implementation details of the universal state-selective (USS) multi-reference coupled cluster (MRCC) formalism with singles and doubles (USS(2))...
This work assesses the performance of seven exchange - correlation functionals (some with and some without a Hubbard U correction) for their ability...
We present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface...
A stoichiometric two-dimensional (2-D) WO3 layer has been fabricated by vapor-phase deposition of (WO3)3 clusters onto a Pd(100) surface and...
Zn was suggested to be a promising additive to Pt in the catalysis of dehydrogenation reactions. In this work, mixed Pt-Zn clusters deposited on two...
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic...
The thermal recovery (annealing) of mineral structure modified by the passage of fission fragments has long been studied by the etching technique. In...
Industrial dimerization of ethylene to 1-butene is achieved with catalysts bearing ligand structures and activated by a co-catalyst. Here, we report...
A detailed study of chemical changes in lignin structure during the ionic liquid (IL) pretreatment process is not only pivotal for understanding and...
Extracellular electron transfer (EET) is intrinsically associated with the core phenomena of energy harvesting/energy conversion in natural...
Lithium-ion batteries (LIBs) are promising devices for high capacity, rechargeable electrical energy storage; however, LIBs are currently limited by...
Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has...
Within the area of surface science, one of the “holy grails” is to directly visualize a chemical reaction at the atomic scale. Whereas this goal...
The oxidation power of permanganates (MnO4–) is known to be strongly dependent on pH values, and is greatly enhanced in acidic solutions, in which...
Despite the remarkable success in controlling the synthesis of metal nanocrystals, it still remains a grand challenge to stabilize and preserve the...
Kohn–Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-...
The capacity, Coulombic efficiency, rate, and cyclability of a Li-O2 battery critically depend on the electrode reaction mechanism and the structure/...
The initial structures for the search for the global minimum of TiO2 nanoclusters were generated by combining a tree growth (TG) algorithm with a...
In a simple, one-step direct trifluoromethylation of phenazine with CF3I we prepared and characterized nine (poly)trifluoromethyl derivatives with up...
The separator is an important component in rechargeable lithium (Li) metal batteries, however, less attention has been focused on it. In this work,...
The adsorption of a-pinene to solid surfaces is an important primary step during the chemical conversion of this common terpene over mesoporous...
Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch...
Here we report the first unambiguous identification of the chemical structures of the precursor species involving metal (Au and Ag) ions and...
Effective CO2 capture and reduction can be achieved through a molecular scale understanding of interaction of CO2 molecules with chemically active...
Ab initio molecular dynamics simulations at 300 K based on density functional theory have been used to study the hydration shell geometries, solvent...
Electrochemical driven functioning of battery inevitably induces thermal and mechanical effects, which in turn couple with the electrochemical effect...
We report on the markedly improved stability of a novel 2-bed catalytic system, as compared to a conventional 1-bed steam reforming catalyst, for the...
We have synthesized a rare example of a uranium(IV) stannyl (?4-N(CH2CH2NSi(iPr)3)3U(SnMe3), 1) via transmetalation with LiSnMe3. This complex has...
In this essay we discuss the light-matter interactions at molecule-covered metal surfaces that initiate surface photochemistry. The hot-electron...
Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication...
We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic...
We probe, at high energy resolution, the double electron excitation (KLII&II) x-ray absorption region that lies approximately 115 eV above the...
Although the rechargeable lithium-oxygen (Li-O2) batteries have extremely high theoretical specific energy, the practical application of these...
We describe a unique and convenient approach to multimodal hyperspectral optical microscopy, herein achieved by coupling a portable and transferable...
Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite (a-Fe...
The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA...
The effect of aqueous phase on the acetic acid ketonization over monoclinic zirconia has been investigated using first-principles based density...
For the first time, the (003) cracking is observed and determined to be the major cracking mechanism for the primary particles of Ni-rich layered...
C - H bond activation at lattice O atoms on oxides mediates some of the most important chemical transformations of small organic molecules. The...
Hydrodechlorination is a promising method for treating toxic chlorocarbon compounds. Pd is among the most effective catalysts for chloroform...
Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption...
A two-component self-assembly process that results in three different compositional phases is observed and explained. Solutions containing various...
We report a combined theoretical and experimental effort to elucidate systematically for the first time the influence of anions of transition metal...
Freestanding and lightweight thin-films were rationally designed to serve as robust electrodes for renewable energy applications. A facile and...
The actinide oxides have been extensively studied in the context of the nuclear fuel cycle. They are also of fundamental interest as members of a...
We used density functional theory to study the electrochemical conversion of nitrogen to ammonia on the (001), (100/010), (101), and (111) surfaces...
The structures and bonding of gas-phase [(UO2)2(OH)n]4-n (n=2-6) complexes have been studied using density functional theory (DFT), MP2 and CCSD(T)...
Long-range electron transfer (ET) plays a key role in many biological energy conversion and synthesis processes. We show that nonlinear spectroscopy...
Experimental and field measurements have shown that, in the presence of both iron-containing aerosols and sunlight, oxidized mercury species such as...
Structures and energetics of o-, m- and p-quinonimide anions (OC6H4N) and quinoniminyl radicals have been investigated by using negative ion...
The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the AunC and Aun+1 (n...
High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the...
The adhesion of water to solid surfaces is characterized by the tendency to balance competing molecule–molecule and molecule–surface interactions...
Systematic theoretical and experimental investigations have been performed to understand the periodicity and electronic structures of trivalent-gold...
Two series of aromatic compounds with perfluoroalkyl (RF) groups of increasing length, 1,3,5,7-naphthalene(RF)4 and 1,3,5,7,9-corannulene(RF)5, have...
In the present work, thiophene hydrodesulphurization (HDS) over the Mo-edge, the S-edge, and the Mo-S connection edge of MoS2 catalyst with 50%...
First-principles, periodic density functional theory (DFT) calculations and mean-field microkinetic modeling have been used to investigate the...
The optical spectra of thiolated Au25(SR)18/Au23(SR)16 clusters with different R residues are investigated via TDDFT simulations. Significant...
We report the complete X-ray crystallographic structure as determined through single crystal X-ray diffraction and a thorough theoretical analysis of...
The nitrogenase molybdenum-iron protein (MoFe protein) P-cluster functions in catalysis as an intermediate electron carrier between the external...
An example of biocathode based on bilirubin oxidase (BOx) was used to demonstrate how density functional theory can be combined with docking...
The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom...
We report a novel non-platinum group metal (non-PGM) catalyst derived from Mn and amino- antipyrine (MnAAPyr) that shows electrochemical activity...
We have used atomistic computer simulations to study anion diffusion coefficients and the response to swift heavy ion irradiation of Gd2TixZr2-xO7...
Subgrid-scale interactions between turbulence and radiation are potentially important for accurately reproducing marine low clouds in climate models...
Noble-metal nanocages with ultrathin (less than 2 nm) walls and well-defined facets have received great interest owing to their remarkable...
We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-...
This paper presents a systematic approach to quantify uncertainties of various quantities of interest (QoIs) in catalysis determined by microkinetic...
We study?experimentally and theoretically?the energetics, structural changes, and charge flows during the charging and discharging processes for a...
The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In...
Due to fast solvent evaporation in electrospray ionization (ESI), the concentration of initially dilute electrolyte solutions rapidly increases to...
In solvent extraction processes, organic phase impurities can negatively impact separation factors, hydrolytic performance, and overall system...
Electronegative coadsorbates such as atomic oxygen (O?) and hydroxide (OH?) can act as Brønsted bases when bound to Group 11 as well as particular...
The goal of this work is to develop a gradient approximation to the exchange–correlation functional of Kohn–Sham density functional theory for...
Periodic, self-consistent density functional theory calculations (DFT-GGA-PW91) on Pt(111) and Pt3Re(111) surfaces, reaction kinetics measurements,...
Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted...
Tin oxide (SnOx) formation on tin-based electrode surfaces during CO2 electrochemical reduction can have a significant impact on the activity and...
The role of the interaction between doped carbon-based materials and ionic conductors is essential in multiple technologies, from fuel cells and...
Formulating electrolytes with solvents of low freezing points and high dielectric constants is a direct approach to extend the service temperature...
The screened hybrid approximation (HSE) of density functional theory (DFT) is used to examine the structural, optical, and electronic properties of...
We investigate the electronic structure and photoexcitation dynamics of alkali atoms (Rb and Cs) chemisorbed on transition-metal Ru(0001) single-...
Using density functional theory based ab initio molecular dynamics and metadynamics we show that counter ions can trigger noticeable changes in the...
Nickel(Ni)-rich lithium transition metal oxides (e.g. LiNi0.8Co0.15Al0.05O2 (NCA), LiNi1-x-yMnxCoyO2 (x+y
Several research groups have observed magnetism in monolayer-protected gold-cluster samples, but the results were often contradictory and thus a...
The adsorption of a series of small alkanes was studied experimentally on H-ZSM-5 zeolites using calorimetric measurements in order to determine...
Metal precursors in the one-phase (1p) and two-phase (2p) Brust–Schi?rin method (BSM) synthesis of Au nanoparticles (NPs) using dioctyl-diselenides...
Palladium has been recognized as the best anodic, monometallic electrocatalyst for the formic acid oxidation (FAO) reaction in a direct formic acid...
Tracks produced by swift heavy ions in ceramics are of interest for fundamental science as well as for applications covering different fields such as...
This paper reports the fabrication and electrochemical perform- ance of a hybrid catalyst composed of Pd nanoparticles and atomically dispersed Mn...
The atmospheric lifetime of mercury is greatly impacted by redox chemistry resulting from the high deposition rate of reactive mercury (Hg(II))...
The ability of the Weather Research and Forecasting model with chemistry (WRF-Chem) version 3.7 and the Community Atmosphere Model version 5.3 (CAM5...
Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the...
Criteria to assess charge-transfer (CT) and `CT-like' character of electronic excitations are examined. Time-dependent density functional theory (...
The adsorption of 20 nitrogen-/sulfur-containing and hydrocarbon compounds on the sulfur edge of cobalt-promoted molybdenum sulfide (CoMoS) catalyst...
The layered ? rock-salt phase transformation in the layered dioxide cathodes for Li-ion batteries is believed to result in a “core-shell”...
N2 reduction by nitrogenase involves the accumulation of four reducing equivalents at the active site FeMo-cofactor to form a state with two [Fe-H-Fe...
The multiheme, outer membrane c-type cytochrome (c-Cyt) OmcB of Geobacter sulfurreducens was previously proposed to mediate electron transfer across...
Tip-enhanced Raman scattering (TERS) can be used to image plasmon-enhanced local electric field variations with extremely high spatial resolution...
Spatial isolation of soil organic carbon (SOC) in different sized pores may be a mechanism by which otherwise labile carbon (C) could be protected in...
Nb/NbO2/TiN vertical structures were synthesized in-situ and patterned to devices with different contact areas. The devices exhibited threshold...
We investigated a novel ionic mixture of an imidazolium-based room temperature IL containing ethylene oxide functionalized phosphite anion and a...
Steam reforming of ethylene glycol (EG) over MgAl2O4 supported metal (15 wt.% Ni, 5 wt.% Rh, and 15 wt.% Co) catalysts were investigated using...
The catalytic CO hydrogenation is one of the most versatile large-scale chemical syntheses leading to variable chemical feedstock. While...
We report low-temperature photoelectron spectra of isolated gas-phase complexes of the hexachloroplatinate dianion bound to the nucleobases uracil,...
The basic requirements for getting reliable Li-S battery data have been discussed in this work. Unlike Li-ion batteries, electrolyte-rich environment...
Active centers in Cu/SSZ-13 selective catalytic reduction (SCR) catalysts have been recently identified as isolated Cu2+ and [CuII(OH)]+ ions. A...
Phosphate addition to subsurface environments contaminated with uranium can be used as an in situ remediation approach. Batch experiments were...
Na-ion battery, as an alternative high-efficiency and low-cost energy storage device to Li-ion battery, has attracted wide interest for electrical...
Tetraoctylammonium bromide is used in the Brust-Schiffrin nanoparticle synthesis to phase-transfer chloroaurate ions from the aqueous phase to the...
This paper demonstrates intermetallic compounds SnSb are highly active materials for reversibly hosting Mg ions. Compared with monometallic Sn and Sb...
We demonstrate that LaFeO3/n-SrTiO3(001) heterojunctions engineered to have opposite interface polarities exhibit very similar band offsets and built...
We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density...
We report ammonia oxidation by homolytic cleavage of all three H atoms from a Mo-15NH3 complex using the 2,4,6-tri-tert-butylphenoxyl radical to...
Cis-pinic acid is one of the most important oxidation products of α-pinene – a key monoterpene compound in biogenic emission processes affecting the...
Carbon-supported Pt nanostructures currently exhibited great potential in polymer electrolyte membrane fuel cells. Nitrogen-doped hollow carbon...
Tin oxide (SnOx) formation on tin-based electrode surfaces during CO2 electrochemical reduction can have a significant impact on the activity and...
We report a design of high voltage magnesium-lithium (Mg-Li) hybrid batteries through rational controls of the electrolyte chemistry, electrode...
Nearly free electron (NFE) states with density maxima in nonnuclear (NN) voids may have remarkable electron transport properties ranging from...
Oxygen evolution reaction (OER) plays a crucial role in various energy conversion devices such as water electrolyzers and metal–air batteries....
Phosphate can be added to subsurface environments to immobilize U(VI) contamination. The efficacy of immobilization depends on the site-specific...
Finely controlled synthesis of high active and robust non-precious metal catalysts with excellent electrocatalytic efficiency towards oxygen...
Cu/SSZ-13 has been successfully commercialized as a diesel engine exhaust aftertreatment SCR catalyst in the past few years. This catalyst, however,...
The cycling of iron at the Earth’s near surface is profoundly influenced by dissimilatory metal reducing microorganisms, and many studies have...
Temperature programmed desorption and molecular beam scattering were used to study the adsorption and desorption of small hydrocarbons (n-alkanes, 1-...
The electronic and optical properties of a-(Fe1xVx)2O3 at low (x = 0.04) and high (x = 0.5) doping levels are investigated using a combination of...
Cu2-xS thin films prepared by template free single step wet chemical method on fluorine doped tin oxide substrate without any surfactant exhibts...
The fastest synthetic molecular catalysts for production and oxidation of H2 emulate components of the active site of natural hydrogenases. The role...
A combined theoretical and experimental approach is presented that uses a comprehensive mean-field microkinetic model, reaction kinetics experiments...
The local chemistry of technetium-99 (99Tc) in oxide glasses is important for understanding the incorporation and long-term release of Tc from...
In the liquid-phase catalytic processing of molecules using heterogeneous catalysts - an important strategy for obtaining renewable chemicals from...
The implementation details of the universal state-selective (USS) multi-reference coupled cluster (MRCC) formalism with singles and doubles (USS(2))...
Organic radical batteries (ORBs) bearing robust radical polymers as energy storage species, are emerging promisingly with durable high energy and...
Oxygen evolution from water using earth abundant transition metal based catalysts is of importance for the commercialization of water electrolyzer....
We developed an efficient solvent- and catalyst-free direct polytrifluoromethylation of solid perylene-3,4,9,10-tetracarboxylic dianhydride that...
Mineral nucleation can be catalyzed by the presence of mineral substrates; however, the mechanisms of heterogeneous nucleation remain poorly...
Hydrogenated TiO2 (H-TiO2) is toted as a viable visible light photocatalyst. We report a systematic study on the thermal stability of H-implanted...
In a simple, one-step direct trifluoromethylation of phenazine with CF3I we prepared and characterized nine (poly)trifluoromethyl derivatives with up...
We will present a novel design lithium-organic non-aqueous redox flow battery based on a modified ferrocene catholyte. This RFB produced desired...
The characterization of trace elements in nanomaterials using extended X-ray absorption fine structure (EXAFS) spectroscopy constitutes a first step...
Transparent, conducting p-La1-xSrxCrO3 epitaxial layers were deposited on Nb-doped SrTiO3(001) by oxygen-assisted molecular beam epitaxy to form...
Redox flow batteries have shown outstanding promise for grid-scale energy storage to promote utilization of renewable energy and improve grid...
Herein we report a series of ionically modified ferrocene compounds for hybrid lithium-organic non-aqueous redox flow batteries, based on the...
Epitaxial thin films of Cr2-xTixO3 were deposited by oxygen-plasma-assisted molecular beam epitaxy (OPA-MBE) for 0.04 ≤ x ≤ 0.26. Ti speciation is...
Transparent conducting oxides (TCOs) constitute a unique class of materials which combine the seemingly mutually exclusive properties of electrical...
Polycyclic aromatic hydrocarbons (PAHs) have toxic impacts on ecosystems and human health. Laboratory measurements show that one of the most...
Phosphate addition is a potential treatment method to lower the solubility of U(VI) in soil and groundwater systems by causing U(VI) phosphate...
Fast, cost effective, and robust means of detecting and quantifying lanthanides are needed for supporting more efficient tracking within the nuclear...
Pinonic acid, a C10-monocarboxylic acid with a hydrophilic –CO2H group and a hydrophobic hydrocarbon backbone, is a key intermediate oxidation...
Te nanowires were used as template to synthesize N,S-codoped carbon nanowires. Enhanced electrocatalytic performance on oxygen reduction was...
Over the past decades a confluence of advanced synthesis techniques, data-driven characterization, and rapid increases in computing power has sparked...
This paper describes and demonstrates two methods of providing a-priori information to a surface-based time-lapse three-dimensional electrical...
The geometric constraints imposed by a tetradentate P4N2 ligand play an essential role in stabilizing square planar Fe complexes with changes in...
Rational design and construction of Pt-based porous nanostructures with large mesopores have triggered significant considerations because of their...
Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum...
The metal-support interaction in γ-Al2O3 supported WOX catalysts is investigated by a combination of high field quantitative single pulse (SP) 27Al...
The behavior of charged solute molecules in aqueous solutions is often classified using the concept of kosmotropes (“structure makers”) and...
Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the...
N2 reduction by nitrogenase involves the accumulation of four reducing equivalents at the active site FeMo-cofactor to form a state with two [Fe-H-Fe...
It has been very difficult to use popular elemental imaging techniques to image Li and B distribution in glass samples with nanoscale resolution. In...
The atomic order in layered−layered composites with composition xLi2MnO3·(1 − x)LiCoO2 is investigated with first-principles calculations at the GGA+...
Several research groups have observed magnetism in monolayer-protected gold-cluster samples, but the results were often contradictory and thus a...
Building on our recent report of an active H2 production catalyst [Ni(PPh2NProp-peptide)2]2+ (Prop=para-phenylpropionic acid, peptide (R10)=...
Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of...
Complex oxides and semiconductors exhibit distinct yet complementary properties owing to their respective ionic and covalent natures. By electrically...
Rechargeable aqueous batteries are attracting growing interest for energy storage due to their low cost and high safety. Fundamental understanding of...
Ligand-protected Au clusters are non-bleaching fluorescence markers in bio- and medical applications. We show that their fluorescence is an intrinsic...
Natural abundance 17O and 6Li NMR experiments, quantum chemistry and molecular dynamics studies were employed to investigate the solvation structures...
The photophysics of Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite...
Simulating the spectroscopic properties of short-lived thermal and photochemical reaction intermediates and products is a challenging task, as these...
The effects of climate change on soil organic matter—its structure, microbial community, carbon storage, and respiration response—remain uncertain...
A series of silsesquioxane nanoparticles containing reactive internal organic functionalities throughout the entire particle body have been...
Dicarboxylic acids represent an important class of water-soluble organic compounds found in the atmosphere. In this work we are studying properties...
Microkinetic models, combined with experimentally measured reaction rates and orders, play a key role in elucidating detailed reaction mechanisms in...
A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency...
Nuclear magnetic resonance (NMR) microimaging and spectroscopy was used to interrogate fluids of biological importance (e.g., water, buffer, medium...
The electrochemically controlled ion-exchange properties of multi-wall carbon nanotube (MWNT)/electronically conductive polypyrrole (PPy) polymer...
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries...
Hydrous manganese oxides are an important class of minerals that help regulate the geochemical redox cycle in near-surface environments and are also...
The composition of the solid electrolyte interphase (SEI) layers associated with a high performance Cu|Li cell using lithium bis(fluorosulfonyi)imide...
The role of interfacial interaction on the stabilization and transformation of Pt nanocrystals supported on zinc aluminate (ZnAl2O4) was...
Graphene cellular monolith (GCM) can be used as an excellent support for nanoparticles in widespread applications. However, it's still a great...
Water assisted phase transformation process from crystalized AlPO4-5 to AlPO4-tridymite was studied by the combination of X-ray diffraction (XRD),...
RuO2 has proven to be indispensable as a co-catalyst in numerous systems designed for photocatalytic water splitting. In this study we have carried...
Pd/zeolite passive NOx adsorber (PNA) materials were prepared with solution ion-exchange between NH4/zeolites (Beta, ZSM-5 and SSZ-13) and PdCl2...
Lithium-ion batteries utilizing manganese based cathodes have received considerable interest in recent years for their lower cost and favorable...
Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and...
Incorporation of economically or environmentally consequential polyvalent metals into iron (oxyhydr)oxides has applications in environmental...
The presence of Cu in reactions of triphenylene (TRPH) and 1,4-C4F8I2 at 360 °C led to regiospecific substitution of TRPH ortho C(β) atoms to form...
The comparative activities of a small-pore Cu-CHA and a large-pore Cu-BEA catalyst for the selective catalytic reduction (SCR) of NOx with NH3, and...
Deep underground geologic formations are emerging as a reasonable option for long-term storage of CO2, including large continental flood basalt...
Au38(SR)24 is one of the most extensively investigated gold nanomolecules along with Au25(SR)18 and Au144(SR)60. However, so far it has only been...
It is found that electrocatalytic activity of Cu2-xS thin films used in quantum dots sensitized solar cells (QDSSC) as countner electrode (CE) for...
Actinyl-tricarbonato anions [(AnO2)(CO3)3]4- (An = U-Cm) in various environments were investigated using theoretical approaches of quantum-mechanics...
Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds....
The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to...
Dendritic nanostructures are capturing increasing attentions in electrocatalysis owing to their unique structural features and low density. Herein,...
Despite the importance of RuO2 in photocatalytic water splitting and catalysis in general, the interactions of water with even its most stable (110)...
Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex...
Three short-lived, anionic intermediates, ISO3–, IS2O3–, and IS2O4–, are detected during reactions between ozone and aqueous iodine/sulfur oxides...
In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (...
Polysulfide solubility in the electrolyte has a critical role to the Li-S battery but the mechanism study on the solubility needs to be carefully...
In this contribution, the most likely positions for Cu in Cu-SSZ-13 with a single charge compensating Al atom (ZCu) with a Si : Al ratio of 11 : 1...
Methyl-coenzyme M reductase (MCR), the rate-limiting enzyme in methanogenesis and anaerobic methane oxidation, is responsible for the production of...
Periodic density functional theory calculations and microkinetic modeling are used to investigate the associative carboxyl pathways of the water-gas...
The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers...
We report a novel non-platinum group metal (non-PGM) catalyst derived from Mn and amino- antipyrine (MnAAPyr) that shows electrochemical activity...
SrTiO3 (STO) epitaxial thin films and heterostructures are of considerable interest due to the wide range of functionalities they exhibit. The alloy...
A highly soluble, readily accessible, redox-active organic material, 2,1,3-benzothiadiazole, is demonstrated as a novel anolyte material to enable...
Epitaxial Fe2CrO4 is shown to be a ferrrimagnetic semiconductor which absorbs in the visible portion of the electromagnetic spectrum and exhibits...
Understanding the solvation structures of electrolytes should prove conducive for the development of nonaqueous redox flow batteries that hold...
Fe/SSZ-13 catalysts (Si/Al = 12, Fe loadings 0.37% and 1.20%) were prepared via solution ion-exchange, and hydrothermally aged at 600, 700 and 800 C...
Mg batteries have potential advantages in terms of safety, cost and reliability over existing battery chemistries, but their practical implementation...
Supported V2O5/SiO2 catalysts were studied using solid state 51V MAS NMR at a sample spinning rate of 36 kHz and at a magnetic field of 19.975 T for...
Motivated by its high surface area and electrical conductivity, reduced graphene oxide (rGO) flakes have been intensively studied as potential anode...
Control of structure at the atomic level can precisely and effectively tune catalytic properties of materials, enabling enhancement in both activity...
Liquid phase dehydration of 1-octdecanol, which is intermediately formed during the hydrodeoxygenation of microalgae oil, has been explored in a...
Emergent phenomena at complex oxide interfaces could provide the basis for a wide variety of next-generation devices, including photovoltaics and...
The design and synthesis of metal-free heterogeneous catalysts for efficient hydrogenation remains a great challenge. Here we report a novel approach...
We demonstrate that the different surface terminations exhibited by α-Fe2O3 (hematite) and α-Cr2O3 (eskolaite) in superlattices (SL) of these...
Cobalt-based bimetallic phosphide encapsulated in carbonized zeolitic imadazolate frameworks has been successfully synthesized and showed excellent...
Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has...
The polarity of oxide surfaces can dramatically impact their surface reactivity, in particular with polar molecules such as water. The surface...
Here we show that the addition of chemical interactions of soluble polysaccharides with a surfactant monolayer improves agreement of modeled sea...
Nanocomposite polymer electrolytes present new opportunities for rechargeable magnesium batteries. However, few polymer electrolytes have...
Core-resonant circular dichroism (CD) signals are induced by molecular chirality and vanish for achiral molecules and racemic mixtures. The highly...
This review examines the synthesis and acid reactivity of transition metal dinitrogen complexes bearing diphosphine ligands containing pendant amine...
Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular...
Epitaxial interfaces and superlattices comprised of polar and non-polar perovskite oxides have generated a good deal of interest because of the...
Chemoselective blocking of the phenolic hydroxyl (Ar-OH) group by methylation was found to suppress secondary repolymerization and charring during...
Band gap engineering in SrTiO3 and related titanate perovskites has long been explored due to the intriguing properties of the materials for...
We explore the relationship between bond formation at the free surface and buried interface of the epitaxial SrTiO3(001)/p-Ge(001) heterojunction and...
In this paper we report on the parallel implementation of the coupled-cluster (CC) Green function formulation (GF-CC) employing single and double...
The stability of the lithium bis(oxalate) borate (LiBOB) salt against lithium peroxide (Li2O2) formation in an aprotic Li–O2 (Li–air) battery is...
Fundamental molecular level understanding of functional properties of liquid solutions provides an important basis for designing optimized...
Abstract: Ion exchange is an integral mechanism influencing the corrosion of glasses. Due to the formation of alteration layers in aqueous conditions...
The reaction of NO with hydroxylated rutile TiO2(110)-1×1 surface (h-TiO2) was investigated as a function of NO coverage using temperature-programmed...
The Community Atmosphere Model (CAM5), equipped with a technique to tag black carbon (BC) emissions by source regions and types, has been employed to...
By carefully controlling the synthesis condition, branched PtCu bimetallic templates were synthesized in aqueous solution. After the galvanic...
Aberration correction for scanning transmission electron microscopes (STEM) has dramatically increased spatial image resolution for beam-stable...
The development of vanadium redox flow battery is limited by the sluggish kinetics of the reaction, especially the cathodic VO2+/VO2+ redox couples....
Interfacial phenomena have always been key determinants for the performance of energy storage technologies. The solid electrolyte interfacial (SEI)...
Glass particles with dimensions typically ranging from tens to hundreds of microns are often used in glass corrosion research in order to accelerate...
Using temperature programmed desorption (TPD) and photon stimulated desorption (PSD), we show that coadsorbates of varying binding energies on the...
To understand how H2 binding and oxidation is influenced by [Ni(PR2NR′2)2]2+ PR2NR′2 catalysts with H2 binding energies close to thermoneutral, two [...
Understanding the solvation structures of electrolytes is important for developing nonaqueous redox flow batteries that hold considerable potential...
Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron,...
Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere, as well as processes with important implications...
For the first time, sub-micron Cu/SSZ-13, obtained by modifying an existing synthesis procedure, was shown to be an effective and stable catalyst for...
Catalytic fast pyrolysis is the most promising approach for biofuel production, due to its simple process and versatility to handle lignocellulosic...
Alkali metal-sulfur batteries are attractive for energy storage applications because of their high energy density. Among the batteries, lithium-...
In this work we investigated an unusual acidity feature of a Cu/SSZ-13 catalyst used in selective catalytic reduction of NOx with NH3 (NH3-SCR). In...
Using a traditional aqueous solution ion-exchange method under a protecting atmosphere of N2, a series of Fe/SSZ-13 catalysts with various Fe...
As described in the main text, we classified our voltammograms into four types. For phenols, most compounds were type I or type II, except four...
The IR spectra of adsorbed CO and NO probe molecules were used to characterize the coordination chemistry of Fe2+ ions in solution ion exchanged Fe,H...
This paper presents a unified multi-scale model (UMSM) that we developed to simulate hydrological processes in an ecosystem containing both surface...
A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is...
The longest-wavelength π-to-π* electronic excitations of rhodamine-like dyes (RDs) with different group^^16 heteroatoms (O, S, Se, Te) have been...
The chemistry of benzoquinone (BQ) on TiO2(110) was examined using temperature programmed desorption (TPD), electron energy loss spectroscopy (EELS)...
Molecular-level understanding of electrochemical processes occurring at electrode-electrolyte interfaces (EEI) is key to the rational development of...
Cerium oxide is an important catalytic material known for its ability to store and release oxygen, and as such, it has been used in a range of...
Solid-electrolyte interphase (SEI) with controllable properties are highly desirable to improve battery performance. In this paper, we use a combined...
The electronic properties of oxide-modified γ Al2O3 surfaces were investigated by using ethanol TPD. Ethanol TPD showed remarkable sensitivity...
Here we investigate via first-principles simulations the optical absorption spectra of three different Au30(SR)18 monolayer-protected clusters (MPC...
The effects of surface acidity on the cascade ethanol-to-isobutene conversion were studied using ZnxZryOz catalysts. The ethanol-to-isobutene...
Naphthalocyanines (Ncs) are promising candidates for future components in electronic devices and applications. To maximize the efficiency of Nc...
Dissociation of molecular hydrogen is an important step in a wide variety of chemical, biological, and physical processes. Due to the light mass of...
A vast number of organic compounds are present in soil organic matter (SOM) and play an important role in the terrestrial carbon cycle, facilitate...
To account for thermal and entropic effects caused by the dynamics of the motion of the reaction intermediates, ethanol adsorption on the Brønsted...
Certain dissimilatory bacteria have the remarkable ability to use extracellular metal oxide minerals instead of oxygen as terminal electron sinks,...
Mechanical and structural properties of ionically self-assembled nanostructures of meso-tetra(4-sulfonatophenyl)porphyrin (TSPP) and meso-tetra(4-...
The ability of the Weather Research and Forecasting model with chemistry (WRF-Chem) version 3.7 and the Community Atmosphere Model version 5.3 (CAM5...
Using a three-step aqueous solution ion-exchange method, cocation modified Cu/SSZ-13 SCR catalysts were synthesized. These catalysts, in both fresh...
Three series of Cr-based mixed oxides (Cr-Co, Cr-Fe, and Cr-Ni oxides) with high specific surface areas and amorphous textures are synthesized using...
The influence of reactant coverage on photochemical activity was explored using scanning tunneling microscopy (STM) and ultraviolet photoelectron...
Single-walled carbon nanotubes (SWCNTs) have emerged as one of the leading additives for high-capacity nanocomposite lithium ion battery electrodes...
Through systematic control of the Nd concentration, we show that the carrier density of the twodimensional electron gas (2DEG) in SrTiO3=NdTiO3=...
The microstructure of the perfluorinated sulfonic acid proton exchange membranes such as Nafion significantly affects their transport properties and...
This study aims to reliably assign the vibrational sum frequency generation (SFG) spectrum of α-pinene at the vapor/solid interface using a method...
Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic...
A longstanding limitation of high-resolution NMR spectroscopy is the requirement for samples to have macroscopic dimensions. Commercial probes, for...
Continued global use of fossil fuels places a premium on developing technology solutions to minimize increases in atmospheric CO2 levels. CO2 storage...
Systematic theoretical and experimental investigations have been performed to understand the periodicity and electronic structures of trivalent-gold...
We report the synthesis of pure alkali pertechnetates and analysis of these compounds by Raman spectroscopy, X-ray spectroscopy (XANES and EXAFS),...
The rational design of improved electrode-electrolyte interfaces (EEI) for energy storage is critically dependent on a molecular-level understanding...
Amino acids and peptides have been shown to have a significant influence on the H2 production and oxidation reactivity of Ni(PR2NR’2)2, where PR2NR’2...
Systematic temperature-programmed desorption (TPD) studies of NO adsorption and reactions on rutile TiO2(110)-1×1 surface reveal several distinct...
The initial structures for the search for the global minimum of TiO2 nanoclusters were generated by combining a tree growth (TG) algorithm with a...
Mechanistic assessments based on kinetic and isotopic methods combined with density functional theory are used to probe the diverse pathways by which...
Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted...
Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption...
Pt-based core−shell (M@Pt where M stands for core element) nanoparticles (NPs) have recently been under increasing scrutiny in the fields...
The structural and electronic properties of monomeric uranyl peroxo complexes with aquo, hydroxo, fluoro, carbonate, and nitrate ligands have been...
High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the...
We investigated ion transport limitations on 3D graphite felt electrodes by growing Geobacter sulfurreducens biofilms with advection to eliminate...
Subsurface injection of CO2 for enhanced hydrocarbon recovery, hydraulic fracturing of unconventional reservoirs, and geologic carbon sequestration...
A novel solid state method was developed to synthesize Cu-SSZ-13 catalysts with excellent NH3-SCR performance and durable hydrothermal stability....
Mixed Pt–Pd clusters deposited on oxides have been of great interest to catalysis. Clusters containing Pt and Pd in roughly equal...
The adhesion of water to solid surfaces is characterized by the tendency to balance competing molecule–molecule and molecule–...
Natural abundance 17O NMR measurements were conducted on electrolyte solutions consisting of Li[CF3SO2NSO2CF3] (LiTFSI) dissolved in the solvents of...
Cu/SSZ-13 catalysts with three Si/Al ratios of 6, 12 and 35 were synthesized with Cu incorporation via solution ion exchange. The implications of...
Reactivity descriptors describe catalyst properties that determine the stability of kinetically relevant transition states and adsorbed intermediates...
During the cycling of Li-O2 batteries the discharge process gives rise to dynamically evolving agglomerates composed of lithium−oxygen...
We investigate the spectroscopy and photoinduced electron dynamics within the conduction band of reduced rutile TiO2(110) surface by multiphoton...
A molecular-level understanding of the reactions that occur at the lithium-metal anode/electrolyte interphase is essential to improve the performance...
Tracks produced by swift heavy ions in ceramics are of interest for fundamental science as well as for applications covering different fields such as...
Methylamine is the simplest aliphatic amine found in human urine, blood, and tissues. It is thought to play a significant part in central nervous...
Field-scale biostimulation and desorption tracer experiments conducted in a uranium (U) contaminated, shallow alluvial aquifer have provided insight...
Atomic layer deposition (ALD) was used to deposit Ni and Pt on alumina supports to form monometallic and bimetallic catalysts with initial particle...
Au2P3, the only metastable binary phase of gold phosphide, has been discovered to exhibit remarkable semiconductor properties among metal phosphides...
Borosilicate nuclear waste glasses develop complex altered layers as a result of coupled processes such as hydrolysis of network species,...
X-ray photoemission spectra generally exhibit satellite features in addition to quasi-particle peaks due to many-body excitations which have been of...
The gas-phase complex UO2(TMOGA)22+ (TMOGA = tetramethyl-3-oxa-glutaramide) prepared by electrospray ionization was characterized by infrared...
Within the area of surface science, one of the “holy grails” is to directly visualize a chemical reaction at the atomic scale....
Room temperature sub-wavenumber high-resolution broadband sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene...
Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong...
The unstable interface of lithium metal in high energy density Li sulfur (Li–S) batteries raises concerns of poor cycling, low efficiency...
Multi-heme cytochromes are employed by a range of microorganisms to transport electrons over distances of up to tens of nanometers. Perhaps the most...
Titania supported vanadia, a classic heterogeneous catalyst for redox reactions, typically has nonhomogeneous vanadia species on various titania...
Palladium has been recognized as the best anodic, monometallic electrocatalyst for the formic acid oxidation (FAO) reaction in a direct formic acid...
Reaction of C60, C6F5CF2I, and SnH(n-Bu)3 produced, among other unidentified fullerene derivatives, the two new compounds 1,9-C60(CF2C6F5)H (1) and 1...
The interaction of Fe(II) with ferric oxide/oxyhydroxide phases is central to the biogeochemical redox chemistry of iron. Molecular simulation...
Rare earth iron perovskites RFeO3, where R is a rare earth cation, exhibit an array of magnetic, catalytic, optical and electrochemical properties....
The oxidation power of permanganates (MnO4–) is known to be strongly dependent on pH values, and is greatly enhanced in acidic solutions,...
Periodic, self-consistent density functional theory calculations (GGA-PW91) are used to examine surface segregation in close-packed bimetallic Pt-...
The optical spectra of thiolated Au25(SR)18/Au23(SR)16 clusters with different R residues are investigated via TDDFT simulations. Significant...
Control over phenoxy radical-radical coupling reactions in vivo in vascular plants was enigmatic until our discovery of dirigent proteins (DPs, latin...
We probe, at high energy resolution, the double electron excitation (KLII&II) x-ray absorption region that lies approximately 115 eV above the...
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic...
MgAlOx mixed oxides were employed as supports for potassium-based lean NOx traps (LNTs) targeted for high temperature applications. Effects of...
In recent years, lithium anode has re-attracted broad interest because of the necessity of employing lithium metal in the next-generation battery...
Electrical geophysical methods, including electrical resistivity, time-domain induced polarization, and complex resistivity, have become commonly...
Phototrophic microbial mats are among the most diverse ecosystems in nature. These systems undergo daily cycles in redox potential caused by...
We examine the structure and composition of phase-pure epitaxial α-(Fe1-xVx)2O3 thin films deposited on α-Al2O3(0001) substrates...
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111...
We have investigated the intrinsic properties of SrCrO3 epitaxial thin films synthesized by molecular beam epitaxy. We find compelling evidence that...
Oxalic acid is believed to play an important role in the formation and growth of atmospheric organic aerosols. However, as a common organic acid, the...
Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab...
Phosphate amendments can be added to U(VI)-contaminated subsurface environments to promote in situ remediation. The primary objective of this study...
As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134,...
The design of distortions and rotations of the corner-connected BO6 octahedra across interfaces has emerged as an exciting platform to control...
Criteria to assess charge-transfer (CT) and `CT-like' character of electronic excitations are examined. Time-dependent density functional theory...
The aim of this work was to elucidate the mechanism of mediated microbial electrosynthesis via neutral red from an electrode to fermenting...
A series of [Rh(PCH2XRCH2P)2]+ complexes were prepared to investigate second and outer coordination sphere effects on CO2 hydrogenation catalysis,...
Activation of the oxo bond of uranyl, UO22+, was achieved by collision induced dissociation (CID) of UO2(N3)Cl2– in a quadrupole ion trap...
For the first time, the use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and...
A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under...
A combination of molecular dynamics simulations and pulse field gradient nuclear magnetic resonance spectroscopy is used to investigate the role of...
Although ammonium ion–water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route,...
The salting out effect, where increasing the ionic strength of aqueous solutions decreases the solubility of dissolved gases is a well-known...
Operando X-ray absorption experiments and density functional theory (DFT) calculations are reported that elucidate the role of copper redox chemistry...
Secondary organic aerosols (SOA) are large contributors to fine particle loadings and radiative forcing, but are often represented crudely in global...
Extreme events such as heat waves, floods, and droughts, have become more frequent since the 1950s1-2. This is likely caused through changes in...
Lack of comprehensive understanding about the interactions between Nafion membrane and battery electrolytes prevents the straightforward tailoring of...
Zn was suggested to be a promising additive to Pt in the catalysis of dehydrogenation reactions. In this work, mixed Pt−Zn clusters...
In this study, the influence of two quinones (1,2- and 1,4-benzoquinone) on the operation and mechanism of electron transfer in PQQ-dependent glucose...
The effects of structure and size on the selectivity of catalytic furfural conversion over supported Pt catalysts in the presence of hydrogen have...
Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional...
Crimean-Congo Hemorrhagic fever virus (CCHFV) is one of several lethal viruses that encodes for a viral ovarian tumor domain (vOTU), which serves to...
Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the...
A series of CuCo2O4 catalysts were synthesized by pore forming, sol-gel, spray pyrolysis and sacrificial support methods. Catalysts were...
The optical response of excited states is a key property used to probe photo-physical and photo-chemical dynamics. Additionally, materials with a...
Surface reactions of formaldehyde with reduced TiO2(110) surfaces have been studied using variable-temperature scanning tunneling microscopy (STM)...
Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic...
International Simple Glass - a six oxide borosilicate glass selected by the international nuclear glass community to improve the understanding of...
In this work, we will review the recent developments on the protection of Li metal anode in Li-S batteries. Various strategies used to minimize the...
Perovskite titanates such as SrTiO3 (STO) exhibit a wide range of important functional properties, including high electron mobility, ferroelectricity...
The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In...
Li-S batteries hold great potential for next-generation, large-format power source applications; yet, the fundamental understanding of the...
The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT)...
We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic...
We have examined the effect of V doping on the electronic and optical properties of hematite (α-Fe2O3) by means of α-(Fe1-xVx)2O3...
Efficient capture of CO2 by chemical means requires a microscopic understanding of the interactions of the molecule-substrate bonding and adsorption-...
Lithium alloys of group IV elements such as silicon and germanium are attractive candidates for use as anodes in high-energy-density lithium-ion...
Knowledge of the frontier levels’ alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O...
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency...
Spinel-structured LiMn 2 O 4 (LMO) is a desirable cathode material for Li-ion batteries due to its low cost, abundance, and high power capability....
We have investigated the evolution of the structural and electronic properties of La1-xSrxCrO3 (0 ≤ x ≤ 1) epitaxial films deposited by...
Mechanistic interpretations of rates and in situ IR spectra combined with density functionals that account for van der Waals interactions...
Lithium-sulfur (Li-S) battery is a promising energy storage system due to its high energy density, cost effectiveness and environmental friendliness...
A new technique to measure energy-level alignment at a metal–molecule interface between the Fermi level of the metal and the frontier...
The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom...
The electron affinities of C70 derivatives with trifluoromethyl, methyl and cyano groups were studied experimentally and theoretically using low-...
Nitrogen-doped porous carbon (NPC) and multi-wall carbon nanotube (MWCNT) have been frequently studied to immobilize sulfur in lithium-sulfur (Li-S)...
A combined experimental and theoretical approach has investigated the complex speciation of Rh(III) in hydrochloric and nitric acid media, as a...
We investigate the impact of crystallographic orientation on the photocatalytic activity of single crystalline WO3 thin films prepared by molecular...
In this work, CeO2 nanocubes with controlled particle size and dominating (100) facets are synthesized as supports for VOx catalysts. Combined TEM,...
Pore-scale models are useful for studying relationships between fundamental processes and phenomena at larger (i.e., Darcy) scales. However, the size...
A series of cobalt nickel mixed oxide catalysts with the varying ratios of Co to Ni, prepared by co-precipitation method, were applied to methane...
Small particles called aerosols act as nucleation sites for cloud drop formation, affecting clouds and cloud properties – ultimately...
A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various...
Nonaqueous redox flow batteries hold the promise to achieve higher energy density ascribed to the broader voltage window than their aqueous...
Direct imaging of site-specific reactions of individual mole-cules as a function of temperature is a long-sought goal in molecular science. Here, we...
Nickel complexes were prepared with diphosphine ligands that contain pendant amines, and these complexes catalytically oxidize primary and secondary...
Pure and doped sub-nanoclusters can exhibit superb catalytic activity, which, however, strongly depends on their size, shape, composition, and the...
An effective strategy for reducing the Pt content while retaining the activity of a Pt-based catalyst is to deposit the Pt atoms as ultrathin skins...
Direct dynamics simulations were used to study dissociation of the [CH3--I--OH]- complex ion, which was observed in a previous study of the OH- +...
Covalent tethering of PPh2NC6H4C≡CH2 ligands (PPh2NC6H4C≡CH2 = 1,5-di-(4-ethynylphenyl)-3,7-diphenyl-1,5-diaza-3,7-...
We show that despite very similar crystallographic properties and work function values in the bulk, epitaxial Fe and Cr metallizations on Nb:SrTiO3(...
Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The...
The ability of surface precipitates to form heteroepitaxially is an important factor that controls the extent of heterogeneous growth. In this work,...
Free energy calculations for eight enol isomers of malonaldehyde (MA) and simulation of the ultraviolet (UV) absorption spectrum in both the gas...
Denitrification is a microbial process that reduces nitrate and nitrite to nitrous oxide (N2O) or dinitrogen (N2) with a strong implication to global...
The oxidative dehydrogenation (ODH) of alkanols on oxide catalysts is generally described as involving H-abstraction from alkoxy species formed via O...
A comparative study was carried out on a small-pore CHA.Cu and a large-pore BEA.Cu zeolite catalyst to understand the lower N2O formation on small-...
The Negative Ion Photoelectron (NIPE) spectrum of 1,2,4,5-tetraoxatetramethylenebenzene (TOTMB) shows that, like the hydrocarbon, 1,2,4,5-...
The reaction pathway of ethanol steam reforming on Co-ZrO2 has been identified and the active sites associated with each step are proposed. Ethanol...
The surface chemistry of silica is strongly affected by the nature of chemically active sites (or defects) occurring on the surface. Here, we employ...
A micromodel system with a pore structure for heterogeneous flow and transport was used to investigate the effect of subgrid transport heterogeneity...
Dissimilatory iron-reducing bacteria can utilize insoluble Fe(Mn)-oxides as a terminal electron acceptor under anaerobic conditions. For Shewanella...
Silicon is of significant interest as a next-generation anode material for lithium-ion batteries due to its extremely high capacity. The reaction of...
We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO2 (An=Th, Pa, U,...
Injection of supercritical CO2 (scCO2) for the geologic storage of carbon dioxide will displace formation water, and the pore space adjacent to...
Dual beam depth profiling strategy has been widely adopted in ToF-SIMS depth profiling, in which two basic operation modes, interlaced mode and non-...
Melanoma is a malignant tumor of melanocytes. Although extensive investigations have been done to study metabolic changes in primary melanoma in...
Characterization of an α-(Fe0.75,Cr0.25)2O3(0001) mixed oxide single crystal surface was conducted using x-ray photoelectron spectroscopy (...
Dendrimer-encapsulated ruthenium nanoparticles (DEN-Ru) have been used as catalysts in lithium-O2 batteries for the first time. Results obtained from...
Shale formations play fundamental roles in large-scale geologic carbon sequestration (GCS) aimed primarily to mitigate climate change, and in smaller...
Currently, nuclear wastes are commonly immobilized into glasses because of their long-term durability. Exposure to water for long periods of time,...
Proline isomerization is a ubiquitous process that plays a key role in the folding of proteins and in the regulation of their functions1-3. Different...
The staggered cross decaheme configuration of electron transfer co-factors in the outer-membrane cytochrome MtrF may serve as a prototype for...
A hydrogen-evolving homogeneous Ni(P2N2)2 electrocatalyst with peripheral ester groups has been covalently attached to a 1,2,3-triazolyllithium-...
Transition Al2O3 derived from thermal decomposition of AlOOH Boehmite have complex structures and to a large extent remain poorly understood. Here we...
Nanostructured silicon is a promising anode material for high performance lithium-ion batteries, yet scalable synthesis of such materials, and...
The altered layer (i.e., amorphous hydrated surface layer and crystalline reaction products)represents a complex region, both physically and...
We have studied the reactions of 1,2-propylene glycol (1,2-PG), DOCH(CH3)CH2OD, on partially reduced, hydroxylated and oxidized TiO2(110) surfaces...
Reduction of transition metal oxides can greatly change their physical and chemical properties. Using deposition of WO3 as a case study, we...
Rigid tricyclic locked in all axial 1,3,5-cyclohexanetriol derivatives with 0–3 trifluoromethyl groups were synthesized and photoelectron...
Oxygen minimum zones (OMZs) are intrinsic water column features arising from respiratory oxygen demand during organic matter degradation in...
Cu-SAPO-34 catalysts are synthesized using two methods: solid-state ion exchange (SSIE) and one-pot synthesis. SSIE is conducted by calcining SAPO-34...
The electronic absorption and emission spectra of free UO2F2 and its water solvated complexes below 32,000 cm1 are investigated at the...
Oxygen vacancies are often present in complex oxides as point defects and their effect on the electronic properties of the oxides is typically...
In this paper, we show that compared to other BO6 octahedra in ABO3 structured perovskite oxides, the WO6 octahedra in tungsten trioxide (WO3) can...
Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in...
A batch and cryogenic laser-induced time-resolved fluorescence spectroscopy investigation of U(VI) adsorbed on quartz-chlorite mixtures with variable...
Although diazeniumdiolates (X[N(O)NO]-) are extensively used in biochemical, physiological, and pharmacological studies due to their ability to...
Using combination of STM, DFT and SIMS, we explored the interplay and relative impact of surface vs. subsurface defects on the surface chemistry of...
Ion exchange is recognized as an integral, if underrepresented, mechanism influencing glass corrosion. However, due to the formation of various...
Interfacial charge densities and potentials are determined for silica-supported phospholipid bilayers formed from lipids having zwitterionic,...
Redox flow battery (RFB) is a promising candidate for energy storage component in designing resilient grid scale power supply due to the advantage of...
Clustering an anion with one or more neutral molecules is a stabilizing process that enhances the oxidation potential of the complex relative to the...
Catalysis by single isolated atoms of precious metals has attracted much recent interest since it promises the ultimate economy in atom efficiency....
Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication...
We recently discovered that MgAl2O4 spinel {111} nano-facets optimally stabilize the small sizes of platinum nanoparticles even after severe high...
The photochemical properties of nitric oxide on a mixed oxide single crystal surface was examined in ultrahigh vacuum (UHV) using temperature...
Control of the reactivity of the nickel center of the [NiFe] hydrogenase and other metalloproteins commonly involves outer coordination sphere...
Long-range electron transfer (ET) plays a key role in many biological energy conversion and synthesis processes. We show that nonlinear spectroscopy...
Using a traditional aqueous solution ion-exchange method under a protecting atmosphere of N2, an Fe/SSZ-13 catalyst active in NH3-SCR was synthesized...
Results from enriched 57Fe isotope tracer experiments have shown that atom exchange can occur between structural Fe in Fe(III) oxides and aqueous Fe(...
Surface modification of silicon nanoparticle via molecular layer deposition (MLD) has been recently proved to be an effective way for dramatically...
Silicon (Si) has a very high lithium storage capacity and is being explored as a negative electrode material in lithium-ion batteries (LIBs). Si...
We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional...
Mixed Mn/Ti oxides present attractive physicochemical properties such as their ability to accommodate Li for application in Li-ion batteries. In this...
Atom flux sensors based on atomic absorption (AA) spectroscopy are of significant interest in thin film growth as they can provide unobtrusive,...
The oxidation and photooxidation reactions of nitric oxide were explored on a mixed Fe and Cr mixed oxide surface using temperature programmed...
Cu-SSZ-13 catalysts with three Si/Al ratios, at 6, 12 and 35, are synthesized with solution ion exchange. Catalysts are characterized with surface...
We will present a novel design lithium-organic non-aqueous redox flow battery based on a TEMPO catholyte. This RFB produced desired electrochemical...
Pulsing 15N18O onto an annealed 1% Mn16Ox/Ce16O2 catalyst resulted in very fast oxygen isotope exchange and 15N2 formation at 295 K. In the 1st...
Based on density functional theory calculations and simulation, a detailed mechanism is presented on the formation of the secondary building unit (...
The locations and energies of Cu ions in a Cu/SSZ-13 zeolite catalyst were investigated by density functional theory (DFT) calculations. For '...
The role of iron sulfide (FeS) in initial cell activation and degradation in the Na-NiCl2 battery was investigated in this work. The research focused...
The reactions of deuterated methanol, ethanol, 1-propanol, 1-butanol, 2-propanol, 2-butanol and t-butanol over cyclic (MO3)3 (M = Mo, W) clusters...
Supported early transition metal oxides have important applications in numerous catalytic reactions. In this article we review preparation and...
The syntheses of the new 1,5-diphenyl-3,7-di(isopropyl)-1,5-diaza-3,7-diphosphacyclooctane ligand, PiPr2NPh2, is reported. The two equivalents of the...
We establish a new estimate for the interaction energy between two benzene molecules in the parallel displaced (PD) conformation by systematically...
Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica...
Global minima for (MgO)n structures were optimized using a tree growth−hybrid genetic algorithm in conjunction with MNDO/MNDO/d...
A fully automated titration system with infrared detection was developed for investigating interfacial chemistry at high pressures. The apparatus...
Porous carbon nanofiber (CNF)-supported tin-antimony (SnSb) alloys is synthesized and applied as sodium ion battery anode. The chemistry and...
An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional...
In this paper, we report the first direct chemical and imaging evidence of lithium-induced atomic ordering in amorphous TiO2 nanomaterials and...
The effects of aqueous phase on the reactivity of phenol hydrogenation over Pt and Ni catalysts were investigated using density functional theory...
DFT-MD simulations (PBE96 and PBE0) with MD-XAFS scattering calculations (FEFF9) show near quantitative agreement with new and existing XAFS...
The degree of substitution of Si4+ by Al3+ in the oxygen-terminated tetrahedra (Al T-sites) of zeolites determines the concentration of ion-exchange...
Sodium ion (Na+) batteries have attracted increased attention for energy storage due to the natural abundance of sodium, but their development is...
Rechargeable Mg batteries are attractive energy storage systems and could bring cost-effective energy solutions. Currently, however, no practical...
Lithium-sulfur battery is a promising next-generation energy storage system because of its potentially three to five times higher energy density than...
In this work we present a combined experimental and theoretical investigation of stable MgAl2O4 spinel-supported Rh and Ir catalysts for the steam...
Alcohol transformation to transportation fuel range hydrocarbon on HZSM-5 (SiO2 / Al2O3 = 30) catalyst was studied at 360oC and 300psig. Product...
The conversion of diols on partially reduced TiO2(110) at low coverage was studied using variable-temperature scanning tunneling microscopy,...
Photoswitchable fluorescent probes capable of the targeted labeling of tagged proteins are of significant interest due to their ability to enable in...
Lithium-rich, manganese-rich (LMR) layered composite cathode material Li[Li0.2Ni0.2Mn0.6]O2 has been successfully prepared by a co-precipitation...
To optimize cellular delivery and specific labeling of tagged cytosolic proteins by biarsenical fluorescent probes build around a cyanine dye...
Density functional theory (DFT) has been used to investigate the plausibility of water addition to the simple mononuclear ruthenium complexes, [(NH3)...
A series of Ni-based electrocatalysts, [Ni(7PPh2NC6H4X)2](BF4)2, featuring seven-membered cyclic diphosphine ligands incorporating a single amine...
Graphite felts (GFs), as typical electrode materials for all vanadium redox flow batteries (VRBs), limit the cell operation to low current density...
Sorption of contaminants onto mineral surfaces is an important process that can restrict their transport in the environment. In the current study,...
Two methods, dry impregnation (DI) and controlled adsorption (CA), are used for the preparation of Co/ Al2O3 catalysts for methane dry reforming...
The 17-electron radical CpCr(CO)2(IMe)• (IMe = 1,3-dimethylimidazol-2-ylidene) was synthesized by the reaction of IMe with [CpCr(CO)3]2, and...
A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related...
In order to understand the nature of the limited cycle life and poor energy efficiency associated with the secondary Li-O¬2 batteries the...
To achieve stable long-term cycling stability at elevated temperatures, mixed salts of LiTFSI and LiBOB are used to replace LiPF6 salt in non-aqueous...
Sediments with basaltic provenance, such as those at the Hanford nuclear reservation, Washington, USA, are rich in Fe-bearing minerals of mixed...
A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the &...
Understanding the structure of well-defined anatase TiO2 surfaces is critical for deciphering site-specific thermal and photo- reaction mechanisms on...
High voltage spinel LiNi0.5Mn1.5O4 is a very promising cathode material for lithium ion batteries that can be used to power hybrid electrical...
Li-rich, Mn-rich (LMR) layered composite, for example, Li[Li0.2Ni0.2Mn0.6]O2, has attracted extensive interests because of its highest energy density...
The structure, stability, and catalytic activity of a number of single- and double-wall platinum (n,m) nanotubes ranging in diameter from 0.3 to 2.0...
Chemical durability is not a single material property that can be uniquely measured. Instead it is the response to a host of coupled material and...
This special issue of Catalysis Today continues the tradition established since the 18th NAM in Cancun, 2003, of publishing the highlights coming...
We provide a detailed theoretical analysis of the character of optical transitions and band gap reduction in (Fe1-xCrx)2O3 solid solutions using...
We use density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5- 1.0 nm diameter...
By scanning tunneling microscopy and spectroscopy, we study nearly free electron band formation of the σ*lowest unoccupied molecular...
We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO2 and ZrO2 exhibit quasi-2D polaron localization and conductivity, which...
Photocatalytic activity depends on the optimal alignment of electronic levels at the molecule− semiconductor interface. Establishing the...
Adsorption at mineral surfaces is a critical factor controlling the mobility of uranium(VI) in aqueous environments. Therefore, molecular dynamics (...
Ab initio molecular dynamics simulations at 300 K based on density functional theory have been used to study the hydration shell geometries, solvent...
Temperature programmed reaction and scanning transmission electron microscopy experiments were applied to prove the requirement of two different...
The V5+ electrolyte solution from vanadium redox flow batteries was studied by variable temperature 17O and 51V Nuclear Magnetic Resonance (NMR)...
We report and discuss results of atom probe tomography (APT) and energy-filtered transmission electron microscopy (EFTEM) applied to a borosilicate...
Molecular dynamics (MD) simulations of the interface between graphene and the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate (...
In the present study, we used FGS[5] as the substrate and implemented low temperature (<=150 oC) direct fluorination on graphene sheets. The...
Zirconia has been viewed as a material of exceptional resistance to amorphization by radiation damage, and was consequently proposed as a candidate...
Experimental measurements and ab initio modeling of the optical transitions in strained G-type antiferromagnetic LaCrO3 resolve two decades of debate...
Glassy carbon electrodes have been activated for modification with azide groups and subsequent coupling with ferrocenyl reagents by a catalyst-free...
A general strategy is reported for computational exploration of catalytic pathways of molecular catalysts. Our results are based on a set of linear...
We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5&ndash;1.0...
A series of VOx/CeO2 catalysts with various sodium loadings (Na/V ratio from 0 to 1) has been studied for oxidative dehydrogenation (ODH) of methanol...
Uranophane is a rare U(VI) secondary silicate mineral formed in nature by the oxidation of the primary mineral uraninite. It is also relevant to the...
The catalytic conversion of cyclohexanol on zeolite HBEA in hot liquid water leads to dehydration as well as alkylation products. A novel micro...
Oxides of molybdenum and tungsten are an important class of catalytic materials with applications ranging from isomerization of alkanes and alkenes,...
Natural 12CaO&middot;7Al&#8322;O&#8323; (C12A7) is a wide band gap insulator, but conductivity can be realized by introducing oxygen...
Inverse-micelle-encapsulated water formed in the two-phase Brust&minus;Schiffrin method (BSM) synthesis of Au nanoparticles (NPs) is identified...
ESI of 1:1 mixtures of Th(ClO&#8324;)&#8324; and ligand TMOGA in acetonitrile resulted in the observation of the TMOGA supported tetracation...
The Nafion-117 membrane used in vanadium redox flow battery (VRFB) is analyzed by X-ray photoelectron spectroscopy (XPS) and nuclear magnetic...
Solid-state NMR is a powerful tool for probing the role and significance of alteration layers in determining the kinetics for the corrosion of...
We describe a single site cis-(H)FeII-N2 complex, generated by the protonation of an iron-carbon bond of a "reduced" iron complex, that...
Cu-SSZ-13 has been shown to possess high activity and superior N2 formation selectivity in the selective catalytic reduction of NOx under oxygen rich...
Several methods have appeared in the literature for predicting reactivity on metallic surfaces and on the surface of metallic nanoparticles. All of...
Large-scale electrical energy storage has become more important than ever for reducing fossil energy consumption in transportation and for the...
Rechargeable magnesium batteries have attracted wide attention for energy storage. Currently, most studies focus on Mg metal as the anode, but this...
A Li-air battery could potentially provide three to five times higher energy density/specific energy than conventional batteries, thus enable the...
CeO2 supports with dominating facets, i.e., low index (100), (110) and (111) facets, are prepared. The facet effects on the structure and catalytic...
The development of thermally stable, nanometer-sized precious metal based catalysts remains a daunting challenge. Such materials, especially those...
The structures and bonding of gas-phase [(UO2)2(OH)n]4-n (n=2-6) complexes have been studied using density functional theory (DFT), MP2 and CCSD(T)...
Films electrodeposited onto glassy carbon electrodes from acidic acetonitrile solutions of [Bu4N][Ni(bdt)2] (bdt = 1,2-benzenedithiolate) are active...
We demonstrate that the electronic structure of mesoporous silicon is affected by adsorption of nitrobased explosive molecules in a compound-...
We used density functional theory to study the electrochemical conversion of nitrogen to ammonia on the (001), (100/010), (101), and (111) surfaces...
Vulcanizedpolyaniline/sulfur (SPANI/S) nanostructures were investigated for Li-S battery applications, but the detailed molecular structures of such...
The reduced surface of a natural Hematite single crystal a-Fe2O3(0001) sample has multiple surface domains with di!erent terminations, Fe2O3(0001),...
The interactions of ethylene glycol (EG) with partially reduced rutile TiO2(110) surface have been studied using temperature programmed desorption (...
Metal precursors in the one-phase (1p) and two-phase (2p) Brust&ndash;Schi&#64256;rin method (BSM) synthesis of Au nanoparticles (NPs) using...
Understanding and controlling of excited carrier dynamics is of fundamental and practical importance, particularly in photochemistry and solar energy...
Nations producing borosilicate glass as an immobilization material for radioactive wastes resulting from spent nuclear fuel reprocessing have...
Interleukin-8 (CXCL8, IL-8) is a pro-inflammatory chemokine important for the regulation of inflammatory and immune responses via its interaction...
Using density functional theory based ab initio molecular dynamics and metadynamics we show that counter ions can trigger noticeable changes in the...
The vanadium (IV) electrolyte solutions with various vanadium concentrations are studied by variable temperature 1H and 17O Nuclear Magnetic...
Subgrid-scale interactions between turbulence and radiation are potentially important for accurately reproducing marine low clouds in climate models...
The effect of different kinds of aprotic organic solvents on the discharge performance and discharge products in Li-O2 batteries was systematically...
We report the experimental observation of gaseous UFx- (x = 2-4) anions, which are investigated using photoelectron spectroscopy and relativistic...
The structural and electrochemical properties of fluorinated graphene have been investigated by using a series of graphene fluorides (CFx, x=0.47, 0....
To correlate the carbon properties e.g. surface area and porous structure, with the electrochemical behaviors of carbon/sulfur (C/S) composite...
The interfacial region between graphene and an imidazolium based ionic liquid is studied using spectroscopic analysis and computational modelling....
The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA...
The screened hybrid approximation (HSE) of density functional theory (DFT) is used to examine the structural, optical, and electronic properties of...
A number of polymers with various chemical structures were studied as binders for air electrodes in Li-O2 batteries. The nature of the polymer...
Here we report the first unambiguous identification of the chemical structures of the precursor species involving metal (Au and Ag) ions and...
The chemical reactivity of different surfaces of titanium dioxide (TiO2) has been the subject of extensive studies in recent decades. The anatase...
Combined collision-induced dissociation mass-spectrometry experiments and DFT calculations were employed to elucidate the molecular structure of...
Aluminum is one of the most common components included in nuclear waste glasses. Therefore, Monte Carlo (MC) simulations were carried out to...
Time dependent potentiometric pH titrations were used to study the effect of atomic scale surface structure on the protonation behavior of the...
Synthesis of the spinel lithium titanate Li4Ti5O12 by an alkoxide-free sol-gel method is described. This method yields highly pure and crystalline...
The selection of electrode materials plays a great role in improving performances of all vanadium redox flow batteries (VRBs). Low-cost graphite felt...
Magnesium battery is potentially a safe, cost-effective, and high energy density technology for large scale energy storage. However, the development...
We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect...
The present study shows a design concept for fabricating Fe-PyNG hybrid via strong coupling between FePc and pyridine-N. The prominent features of...
Li-S battery is a complicated system with many challenges existing before its final market penetration. While most of the reported work for Li-S...
We investigate hole trapping at the most prevalent facets of monoclinic zirconia (m-ZrO2) and hafnia (m-HfO2) nanocrystals using first-principles...
The proton conducting polymer composite membranes are of technological interest in many energy devices such as fuel cells and redox flow batteries....
The Vanadium (III) cation structure in mixed acid based electrolyte solution from vanadium redox flow batteries were studied by 17O and 35/37Cl...
The catalytic performance of a series of Ru/Al2O3 catalysts with Ru content in the 0.1-5% range was examined in the reduction of CO2 with H2. At low...
Li-air battery has recently emerged as a potentially transformational energy storage technology for both transportation and stationary energy storage...
Lithium ion batteries (LIBs) are attracting intensive interests worldwide because of their potential applications in transportation electrification...
Car-Parrinello molecular dynamics (CPMD) simulations have been used to examine the hydration structures, coordination energetics and the first...
The ruthenium &ldquo;blue dimer&rdquo; [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation....
The naturally widespread process of electron transfer from metal reducing bacteria to extracellular solid metal oxides entails unique biomolecular...
The actinide oxides have been extensively studied in the context of the nuclear fuel cycle. They are also of fundamental interest as members of a...
Reversible disulfide oxidation between proximal cysteines in proteins represents a common regulatory control mechanism to modulate flux through...
Lithium-sulfur (Li-S) battery is one of the most promising energy storage systems because of its high specific capacity of 1675 mAh g-1 based on...
Cyclophilins catalyze the reversible peptidyl-prolyl isomerization of their substrates and are present across all kingdoms of life from humans to...
Uranyl phosphate solids are often found with uranium ores, and their low solubility makes them promising target phases for in situ remediation of...
Glass ceramics are being developed to immobilize fission products, separated from used nuclear fuel by aqueous reprocessing, into a stable waste form...
We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model...
Morphological and surface characteristics of gamma-Al2O3 are topics of high relevance in the field of catalysis. Using tomography and high-resolution...

Quick Specs

    • Theoretical peak processing speed of 3.4 petaflops, actual Rmax Linpack performance of 2.5 petaflops
    • 1440 compute nodes with conventional Xeon processors plus Intel Xeon Phi "MIC" accelerators
    • 23,040 Intel Xeon E5-2670 processor cores
    • 195,840 Intel Xeon Phi 5110P coprocessor cores
    • 128 GB memory per compute node (8 gigabytes per Xeon core)
    • FDR Infiniband network
    • 2.7 petabyte shared parallel filesystem (60 gigabytes per second read/write)

Science Highlights

Posted: Friday, August 2, 2019 - 10:58
Pacific Northwest National Laboratory web feature Ammonia, the primary ingredient in nitrogen-based fertilizers, has helped feed the world since...
Posted: Wednesday, January 23, 2019 - 08:46
From Pacific Northwest National Laboratory's Physical Sciences Division Dissolved aluminum formed during industrial processing has perplexed chemists...
Posted: Friday, January 4, 2019 - 09:55
From Pacific Northwest National Laboratory's Physical Sciences Division A team of researchers led by PNNL computational scientist Simone Raugei have...
Posted: Monday, August 13, 2018 - 15:47
The Science One promising approach to stabilize uranium contamination in soils is to envelop the radioactive uranium into iron-bearing minerals like...
Posted: Friday, July 13, 2018 - 11:19
From Pacific Northwest National Laboratory's Atmospheric Sciences & Global Change Division The Science All cloud liquid drops and ice crystals...
Posted: Thursday, June 21, 2018 - 15:20
From Pacific Northwest National Laboratory's Physical Sciences Division In relationships and in materials, the rule that opposites attract applies....
Posted: Tuesday, June 5, 2018 - 09:53
Susan Bauer, PNNL, (509) 372-6083 RICHLAND, Wash. – An organic molecule used in dyes and antibiotics may be the key to less expensive, more efficient...
Posted: Friday, April 27, 2018 - 15:54
From Pacific Northwest National Laboratory's Atmospheric Sciences & Global Change Division The Science Due to a scarcity of useful observations...
Posted: Thursday, March 8, 2018 - 13:34
From Pacific Northwest National Laboratory's Physical Sciences Division The details matter when synthesizing materials, whether for a chocolate bar...
Posted: Friday, March 2, 2018 - 14:40
From Pacific Northwest National Laboratory's Physical Sciences Division Gasoline, lubricants, and consumer products are improved by chemical...
Posted: Friday, December 15, 2017 - 15:20
From Pacific Northwest National Laboratory's Physical Sciences Division Minerals that make up rocks and soils are thrown out of equilibrium when the...
Posted: Friday, November 17, 2017 - 10:43
From Pacific Northwest National Laboratory's Physical Sciences Division Nitrogenase is central to life on our planet. It provides most of the...
Posted: Monday, September 18, 2017 - 10:41
From Pacific Northwest National Laboratory's Physical Sciences Division The rates to convert agricultural and other organic waste into biofuels at...
Posted: Wednesday, February 22, 2017 - 12:57
An international team of researchers from Pacific Northwest National Laboratory, Oregon State University, Georgia Institute of Technology and Peking...
Posted: Tuesday, January 24, 2017 - 12:32
The Science Chemical bonds in hydrogen gas can be harnessed to power fuel cells or internal combustion engines. Researchers have now reported the...
Posted: Monday, October 10, 2016 - 13:18
A team of researchers at Pacific Northwest National Laboratory, NASA Langley Research Center, Colorado University Boulder and Brookhaven National...
Posted: Thursday, September 15, 2016 - 11:51
Scientists from the University of Minnesota and Pacific Northwest National Laboratory used capabilities at EMSL and other facilities to make...
Posted: Tuesday, July 12, 2016 - 11:59
The Science The degradation of soil organic matter by microbes plays an important role in atmospheric carbon levels. A recent study examined how soil...
Posted: Tuesday, July 5, 2016 - 14:42
A team of scientists from Pacific Northwest National Laboratory and Technische Universität München studied how water slows a solid acid catalyst's...
Posted: Friday, May 20, 2016 - 13:05
The Science Methanogenic archaea produce more than 90 percent of Earth’s atmospheric methane, totaling more than 1 billion tons of methane per year...
Posted: Wednesday, May 11, 2016 - 10:03
The Science Organic acids are an important component of atmospheric aerosols found in abundance in a variety of urban, rural and marine environments...
Posted: Monday, April 4, 2016 - 15:45
A team of scientists from EMSL, the University of Washington, University of California at Irvine and the University of Minnesota have devised...
Posted: Tuesday, February 23, 2016 - 12:40
The Science Hydrogen production through steam reforming biomass-derived compounds is an economically feasible and environmentally benign way to...
Posted: Friday, January 15, 2016 - 15:48
Green fluorescent protein, or GFP, is a substance from a jellyfish found off the western coast of North America that has transformed modern cellular...
Posted: Wednesday, January 13, 2016 - 08:44
The Science Technetium-99 (99Tc) is a long-lived radionuclide byproduct of the nuclear fuel cycle, making it a major radiological concern at nuclear...
Posted: Friday, January 8, 2016 - 10:24
Pacific Northwest National Laboratory, or PNNL, and University of Washington researchers used measurements from a western North America survey of...
Posted: Monday, November 23, 2015 - 14:46
Scientists at Pacific Northwest National Laboratory, or PNNL, mapped the reaction that turns wind-generated electricity into fuel and the amount of...
Posted: Monday, November 16, 2015 - 10:41
Scientists at Pacific Northwest National Laboratory, or PNNL, discovered that carbon sequestering minerals can form without water-using carbonic acid...
Posted: Wednesday, November 11, 2015 - 14:14
Researchers at Pacific Northwest National Laboratory and Utah State University found the number of days of extreme fire risk in California might be...
Posted: Monday, September 28, 2015 - 09:29
The Science Platinum is an excellent catalyst for reactions in fuel cells, but its scarcity and cost have driven scientists to look for more...
Posted: Friday, August 14, 2015 - 13:44
Active sites are where catalytic reactions occur; however, slow or failed sties result in higher costs and lower production rates.  To improve active...
Posted: Monday, June 22, 2015 - 12:52
New research led by Pacific Northwest National Laboratory and using EMSL and other computational resources shows, for the first time, burning...
Posted: Monday, March 9, 2015 - 08:27
The dynamic process to turn poisonous carbon monoxide into more benign carbon dioxide requires a single atom. Scientists at Pacific Northwest...
Posted: Friday, February 27, 2015 - 12:55
Small design decisions when developing a catalyst can impact complex reaction paths. For example, inserting a potentially useful bit of molecular...
Posted: Monday, February 23, 2015 - 10:57
To reduce emissions from coal-fired power plants, scientists want to transform the carbon dioxide into minerals that last for thousands of years....
Posted: Wednesday, January 7, 2015 - 08:23
The Science Modeling hydrological processes in ecosystems containing both surface water and groundwater is crucial for understanding fluid flow, the...
Posted: Thursday, November 20, 2014 - 13:56
Aluminum oxide, or alumina, has numerous industrial uses, including as a catalyst and a catalytic support. Characterizing alumina has been difficult...
Posted: Thursday, November 20, 2014 - 11:23
The Science All eukaryotes have three essential DNA-dependent RNA polymerase enzymes. These enzymes control gene activity by constructing chains of...
Posted: Tuesday, November 4, 2014 - 08:47
The Science Projecting variations in the carbon cycle is important for predicting long-term climate changes. However, climate models used to predict...
Posted: Thursday, June 19, 2014 - 00:00
The Science Predicting the types of clouds over the ocean is critical for climate projections. However, current climate models lack the spatial...
Posted: Sunday, May 4, 2014 - 17:00
The Science Arctic clouds are widespread and play an important role in climate, but different models have produced widely varying predictions about...
Posted: Wednesday, January 15, 2014 - 16:00
Researchers at Pacific Northwest National Laboratory and University College London used EMSL and other computational resources to simulate how...
Posted: Thursday, August 1, 2013 - 17:00
Chemists have unexpectedly made two differently colored crystals – one orange, the other blue – from one chemical in the same flask while studying a...
Posted: Wednesday, May 15, 2013 - 17:00
Scientifically, simply "going with the flow" can have great implications. In natural porous media, such as soils, subsoil vadose zones, and aquifer...
Posted: Tuesday, February 26, 2013 - 16:00
New atomic-level details about how butanol burns are making combustion chemistry models more accurate and helping design fuel systems that burn more...
Posted: Sunday, September 9, 2012 - 17:00
Running simulations on supercomputers at EMSL and National Energy Research Scientific Computing Center, researchers at Pacific Northwest National...
Posted: Tuesday, July 31, 2012 - 17:00
Bacteria like Shewanella oneidensis are able to exchange electrons with metals and minerals in the soil that surround them. And for the first time,...
Posted: Monday, December 5, 2011 - 16:00
Despite expectations for natural groundwater flow to clean up uranium-contaminated legacy waste sites, elevated uranium levels in groundwater plumes...
Posted: Tuesday, October 4, 2011 - 02:10
In the Arctic, competition within clouds is hot. The small amount of heat released when water vapor condenses on ice crystals in Arctic clouds, which...
Posted: Wednesday, May 18, 2011 - 04:58
An old confusion about the electrical properties of water's surface has ended, thanks to scientists at Pacific Northwest and Lawrence Livermore...
Posted: Monday, April 18, 2011 - 10:06
A team of scientists from Pacific Northwest National Laboratory and EMSL have created a pattern-matching algorithm that delivers a 50 to 150 percent...
Posted: Monday, March 21, 2011 - 21:28
Though considered a promising large-scale energy storage device, the vanadium redox battery's use has been limited by its inability to work well in a...
Posted: Friday, March 18, 2011 - 03:55
Using computational chemistry models, scientists at Pacific Northwest National Laboratory and EMSL showed how aluminum oxide in common soils can...
Posted: Monday, March 14, 2011 - 05:46
Depicting a catalyst’s behavior in the real world just got a lot easier, thanks to scientists in the Institute for Interfacial Catalysis at Pacific...
Posted: Wednesday, June 16, 2010 - 03:02
Where is it? This question takes on a new meaning in biological sciences when it comes to water (guest) and proteins (hosts). The location of the...

Projects

Criegee intermediates (CI) are key intermediates in the reaction of ozone with alkenes. The stabilized Criegee intermediates (sCI) can react with...
Microbial activities on which humanity and ecosystems depend, and which influence climate and support biofuel production, are determined both by...
One of the challenges in experimental investigations of actinide complexes is to determine their structures, bonding, and stabilities in solids and...
Our hypothesis is that a better understanding of fast-reacting processes is needed to make a breakthrough in parameterizing secondary organic...
Biomineralization is the process used by living organism to produce minerals with properties not always found in their equivalent inorganically...