Edoardo Apra

Novel Multimodal Chemical Nano-Imaging Approach to Visualize and Identify Small Biomolecules Exchanged in Microbial Communities

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

The ability to chemically visualize biological systems and processes on the nanometer length scale under relevant physiological conditions is an unmet need that if realized would revolutionize our…

Structure and Chemical Mapping of Soil Organic Matter on Mineral Surfaces

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Ravi Kukkadapu

Secreted and decomposing soil organic matter (SOM) containing carbon, nitrogen, phosphorus, and metals form the basis of many bio/organic matter-mineral interactions in soils. These compounds are …

Ab initio calculations of oxide deposition on 3,5 semiconductors

Lead Institution

University of California, San Diego

Principal Investigator

Jonathan Sexton

Project type

Exploratory Research

We propose to use pseudopotential plane wave methods as implemented in NWChem to study the properties of oxide deposition on GaAs and InAs semiconductors. NWChem calculations will be used to optimize…

Quantum Calculations on Ion Channels, Especially Voltage Gated Channels

Lead Institution

City College of New York

Principal Investigator

Michael Green

Project type

Large-Scale EMSL Research

The properties of ion channel proteins, found in essentially all organisms, will be computed using quantum calculations. The principal techniques include optimization at Hartree-Fock level …

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The petroleum and chemical industries contribute ~$500 billion to the GNP of the U.S. These industries rely for their financial well being on their ability to produce new products by using energy…

Multimodal Chemical Imaging Across Scales to Visualize Metabolic Pathways in Live Plants and Microbial Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

We will develop a novel spectral imaging platform (“BioImager”) that may be used to image and identify biomolecules involved in both microbial and plant metabolic processes through different chemical…

Modeling-Assisted Growth of New Multiferroics in the MTiO3 (M = Fe, Mn, Ni) Family as Epitaxial Thin Films

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Tamas Varga

Materials that simultaneously show electric and magnetic order are currently gaining increasing attention due to the fact that such multiferroics are promising materials for the design of new…

Development of advanced computational methods for molecular level characterization of complex biological, earth, and environmental systems using NWChem

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Marat Valiev

Our project is focused on development of advanced computational capabilities to support molecular level simulations of biological, biogeochemical, and physical processes. These capabilities are…

Improving magnetoelectric coupling in novel single-phase multiferroic thin films of the MTiO3
(M = Fe, Mn, Ni, …) family

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Tamas Varga

Multiferroics exhibit simultaneous electric and magnetic order. They are receiving increasing attention due to the fact that they show promise for the design of new multifunctional devices where…

Non-covalent interactions of atmospherically and geologically important species

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

We will rely on the highly scalable (T) module of NWChem's CCSD(T) electronic structure method to derive accurate interaction potentials between C60 molecules. These will be used to obtain an ab…

Benchmark studies of non-covalent stacking interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in…

Development of Computational Chemistry Tools for Aerosol Chemistry and Molecular-Level Characterization of Secondary Organic Aerosol particles

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Our project is focused on the development of advanced quantum chemistry capabilities to enable molecular level characterization of secondary organic aerosol (SOA) particles and aerosol chemistry. The…

Improving magnetoelectric coupling in novel single-phase multiferroic thin films of the MTiO3
(M = Fe, Mn, Ni, …) family

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Tamas Varga

Multiferroics exhibit simultaneous electric and magnetic order. They are receiving increasing attention due to the fact that they show promise for the design of new multifunctional devices where…

Multimodal Chemical Imaging Across Scales to Visualize Metabolic Pathways in Live Plants and Microbial Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

We will develop a novel spectral imaging platform (“BioImager”) that may be used to image and identify biomolecules involved in both microbial and plant metabolic processes through different chemical…

Benchmark studies of non-covalent stacking interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in…

Electronic structure study of platinum clusters

Lead Institution

CNR - Consiglio Nazionale delle Ricerche

Principal Investigator

Alessandro Fortunelli

Project type

Exploratory Research

Edo Apra has been invited as a visiting scientist within the Molecular Modeling Laboratory at the Institute for the Physical-Chemical Processes (IPCF) of the Italian National Research Council (CNR)…

Benchmark studies of non-covalent stacking interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Baker

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Large-Scale EMSL Research

We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are controlled by the nitrogenase metalloenzyme to…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Molly O'Hagan

Project type

Large-Scale EMSL Research

This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

Multimodal Nanoscale Chemical Imaging of Intra- and Inter-Cellular Biomolecules Involved in Microbial Interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

Microbes orchestrate a suite of intra- and inter-cellular biomolecules to carry out diverse metabolic processes. Existing genomic and biochemical methods cannot directly probe the physical…

Benchmark studies of non-covalent interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Baker

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Molecular modeling of nanoscale and sub-nanoscale processes relevant to subcellular, intercellular and extracellular strategic science areas electronic structure methods in NWChem

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to use the array of quantum mechanical methods and integrated modeling framework in NWChem to elucidate the molecular scale (nanoscale and sub-nanoscale) processes like structure, bonding…

Projects