New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry
EMSL Project ID
9597
Abstract
The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of the problem that requires cutting edge computational technology, (2) the development of modern methods to study complex interactions, and (3) development of universal tools inspired by the broad mix of collaborators. The project is divided up into theoretical development and computational studies where current methods and new developments will be used to study complex problems in (1) Environmental chemistry; (2) Waste containment; and (3) Biochemistry. The theoretical developments will be in adding self-interaction corrections, using density functionals including self-exchange, implementing hybrid OEP and Meta-GGA functionals, exploring the time-dependent DFT and GW approximation, and building QM/MM schemes. The projects include redox reactions at transition metal oxide surfaces, chemical reactions at the interface between transition metals and solvated environments, self-trapped excitons mediated diffusion in amorphous silica and zirconia, chemical processes of bioactive glasses, large-scale simulations of ?nontherm? processes due to excited states in insulators, and protein-protien interfaces in solvents. The objective is to better characterize complex processes by providing an accurate description of the local electronic structure in a wide range of molecular environments.
Project Details
Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bonini N, M Lazzeri, NN Marzari, and F Mauri. 2007. "Phonon Anharmonicities in Graphite and Graphene." Physical Review Letters 99(176802):1-4.
Bylaska EJ, KL Tsemekhman, SB Baden, JH Weare, and H Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32(1):54-69.
Clark, A. E. "Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties" Journal of Chemical Theory and Computation, 4:708-718. DOI: 10.1021/ct700317p
Dabo I, A Wieckowski, and NN Marzari. 2007. "Vibrational Recognition of Adsorption Sites for CO on Platinum and Platinum-Ruthenium Surfaces." Journal of the American Chemical Society 129(36):11045-11052.
DInescu, A.; Clark, A. E. "Thermodynamic and Structural Features of Aqueous Ce(III)" Journal of Physical Chemistry A 112:11198–11206. DOI: 10.1021/jp8076408
Du J, and LR Corrales. 2006. "Characterization of the structural and electronic properties of crystalline lithium silicates." Journal of Physical Chemistry B 110:22346-22352. doi:10.1021/jp056879s
Du J, and LR Corrales. 2006. "Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass." Journal of Chemical Physics 125(11):114702/12. doi:10.1063/1.2345060
Du J, LR Corrales, K Tsemekhman, and EJ Bylaska. 2007. "Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interactions correction." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1 (SP ISS)):188-194.
Guo L., Z. Yang, K. Marcus, Z. Li, B. Luo, L. Zhou, and X. Wang, et al. 2018. "MoS2/TiO2 Heterostructures as Nonmetal Plasmonic Photocatalysts for Highly Efficient Hydrogen Evolution." Energy & Environmental Science 11, no. 1:106-114. PNNL-SA-129523. doi:10.1039/C7EE02464A
Guo L, Z Yang, K Marcus, Z Li, B Luo, L Zhou, X Wang, Y Du, and Y Yang. 2017. "MoS2/TiO2 Heterostructures as Nonmetal Plasmonic Photocatalysts for Highly Efficient Hydrogen Evolution†." Energy & Environmental Science 11:106-114.
Kozinsky B, and NN Marzari. 2006. "Static Dielectric Properties of Carbon Nanotubes from First Principles." Physical Review Letters 96:166801 1-4. doi:10.1103/PhysRevLett.96.166801
Kulik HJ, M Cococcioni, DA Scherlis, and NN Marzari. 2006. "Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach." Physical Review Letters 97(103001):1-4.
Kulik, H.J.; N. Marzari "A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+" Journal of Chemical Physics, 129(13) 134314. DOI: 10.1063/1.2987444
Lee Y, and NN Marzari. 2006. "Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes." Physical Review Letters 97(116801):1-4.
Liang K, L Guo, K Marcus, S Zhang, Z Yang, DE Perea, L Zhou, Y Du, and Y Yang. 2017. "Overall Water Splitting with Room-Temperature Synthesized NiFe Oxyfluoride Nanoporous Films." ACS Catalysis 7(12):8406-8412. doi:10.1021/acscatal.7b02991
Li X., K. Zhang, Z. Yang, M. Wang, Y. Tang, J. Fei, and Y. Du, et al. 2018. "Fundamental Insight into Zr Modification of Li- and Mn-Rich Cathodes: Combined Transmission Eelctron Microscopy and Electrochemical Impedance Spectroscopy Study." Chemistry of Materials 30, no. 8:2566-2573. PNNL-SA-130227. doi:10.1021/acs.chemmater.7b04861
Ong P., Y. Du, and P.V. Sushko. 2017. "Low Dimensional Oxygen Vacancy Ordering and Diusion in SrCrO3-d." Journal of Physical Chemistry Letters 8, no. 8:1757-1763. PNNL-SA-123934. doi:10.1021/acs.jpclett.7b00355
Sit PL, M Cococcioni, and NN Marzari. 2006. "Realistic Quantitative Descriptions of Electron Transfer Reactions: Diabatic Free-Energy Surfaces from First-Principles Molecular Dynamics." Physical Review Letters 97(028303):1-4.
Sit PL, M Cococcioni, and NN Marzari. 2007. "Car–Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions." Journal of Electroanalytical Chemistry 607(1-2)
Thonhauser T, D Ceresoli, AA Mostofi, NN Marzari, R Resta, and D Vanderbilt. 2009. "A converse approach to the calculation of NMR shielding tensors." Journal of Chemical Physics 131(101101):, doi:10.1063/1.3216028
Thonhauser T, D Ceresoli, and NN Marzari. 2009. "NMR shifts for polycyclic aromatic hydrocarbons from first-principles." International Journal of Quantum Chemistry 109(3336):, doi:10.1002/qua.21941
Wander, M. C. F.; Clark, A. W. "Structural and Dielectric Properties of Quartz-Water Interfaces", Journal of Physical Chemistry C 112:19986–19994.
Wood BJ, and NN Marzari. 2006. "Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in ∝-AgI." Physical Review Letters 97(166401):1-4.