Niranjan Govind

Simulating and Modeling Physicochemical Processes of and Characterizing Complex Matter in Environmental and Biological Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to glean fundamental insight from environmentally- and biologically-relevant complex matter structure and physicochemical processes at the electronic, atomistic,…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Renee Van Ginhoven

Project type

Exploratory Research

The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and…

Inorganic materials for pertechnetate detection and management

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Tatiana Levitskaia

Project type

Large-Scale EMSL Research

One of the DOE-EM current challenges is to meet regulatory requirements for near term technetium (Tc) disposal due to excess Tc in DOE waste streams. Design of novel Tc separation and immobilization…

Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics and…

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…

Machine Learning Assisted Classification of Ca-Organic Matter Complexation Using X-ray Spectroscopies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

Project type

Exploratory Research

Soils and sediments host large stores of organic carbon, which can be released to the atmosphere upon mineralization. Ca has the potential to play a key role in preventing mineralization of this…

Catalysis Research Campaign: An Integrated Multi-Capability Approach for Analysis of Catalytic Systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Research Campaign

In this research campaign, advanced capabilities within the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory will be integrated for in-depth, molecular…

Exploring Ultrafast Photoinduced Charge Transfer: Excited-State Simulations of Valence and Core-Level Spectra of Transition Metal Complexes in Solution

Lead Institution

University of Washington

Principal Investigator

Munira Khalil

Project type

Large-Scale EMSL Research

The overall goal of the project is to develop a detailed molecular-level understanding of ultrafast photoinduced charge transfer and recombination in light harvesting materials. Ultrafast…

Thermally Stability of Nanostructures - An Experimental and Modeling Investigation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Aashish Rohatgi

The goal of this proposal is to develop nanostructured alloys that can be fabricated in bulk form (>1 cm3) without compromising their nanostructure, either during the fabrication process or during…

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 …

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

Real-time electron dynamics & linear-response excited-state properties of molecules and materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a two-pronged proposal aimed to address excited state properties in molecules and materials using real-time electronic dynamics and linear response based excited-state approaches in…

Structural evolution and phase transformation characteristics of amorphous silicon upon lithiation and delithiation

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

Amorphous silicon (a-Si) has been identified as a candidate high capacity anode material for lithium ion batteries. A fundamental challenge with a-Si is the large volume change upon lithium…

Atmospheric Soil Organic Particles

Lead Institution

Purdue University

Principal Investigator

Alexander Laskin

Recent discovery of atmospheric soil organic particles (ASOP), emitted through previously unrecognized atmosphere-land-surface interactions, suggests that ASOP may have a widespread impact over a…

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 …

Magnesium NMR of DNA Repair Proteins

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Andrew Lipton

Project type

Exploratory Research

The chemistry central to the function of the DNA repair proteins apurinic/apyrimidic endonuclease 1 (APE1) and polymerase beta (pol beta) is the chemistry of water activated by a magnesium ion. …

A multi-modal approach to understanding the structural evolution and phase transformation of amorphous silicon upon lithiation insertion and extraction

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

Amorphous silicon (a-Si) has been identified as a candidate high capacity anode material for lithium ion batteries. A fundamental challenge with a-Si is the large volume change upon lithium…

Understanding the Nucleation, Growth, and Immobilization of Metal Clusters Using First Principles Theoretical Calculations and Mass Spectrometry

Lead Institution

Virginia Commonwealth University

Principal Investigator

Jose Reveles Ramirez

Project type

Large-Scale EMSL Research

The properties of clusters vary substantially with the addition or removal of single atoms. This size-dependent behavior enables tuning of the activity and selectivity of cluster-based catalysts with…

Fundamental Understanding of Technetium-Inorganic Solid Interactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sayandev Chatterjee

The rising global demand for carbon free energy has placed a considerable burden on renewable energy sources like solar and wind energy in terms of scalability, cost, materials and land use to…

Site specific atomic resolution probing of structure-property relationship under dynamic and/or operando conditions using in-situ and ex-situ chemical imaging based on multi-instrument approach

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Chongmin Wang

The goal of this proposal is to develop chemical imaging capabilities that drive the atomic-level imaging and spectroscopic analysis of materials related to energy and environmental issues under in…

Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical development and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman, Mössbauer). This effort will be a combination of…

Rational Design of Solid-Electrolyte Interfaces for Biofuel Production and Energy Storage

Lead Institution

Universitat Rovira i Virgili

Principal Investigator

Josep Poblet

Project type

Large-Scale EMSL Research

Structure-activity relationships determined from molecular-level investigation of mesoscale assemblies of well-defined clusters are critical to the rational development of improved devices for…

Computational Models and Methods for Describing Biogeochemical Transformations of Mercury

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Jerry Parks

Project type

Exploratory Research

The objectives of this proposal are to develop realistic, environmentally relevant models of Hg-containing systems, investigate key mechanisms of Hg transformations that are important to global Hg…

Characterization of Energy Storage Systems Using In Situ and Ex Situ Nuclear Magnetic Resonance Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Large-Scale EMSL Research

Fundamental research in stationary battery has been limited and an in-situ NMR method to probe transient electrochemical reactions has yet to be developed. We propose to develop unique in situ NMR…

An Experimental and Modeling Investigation of Solidification and Microstructural Evolution in Magnesium Alloys using in situ Techniques

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Aashish Rohatgi

The goal of this proposal is to understand the microstructural evolution during non-equilibrium, rapid solidification of a molten magnesium-aluminum-zinc (AZ91) alloy, and during its subsequent heat…

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…

Impact of solvent and local chemical environment on the binding of biologically relevant molecules with nanoparticles

Lead Institution

Syracuse University

Principal Investigator

Arindam Chakraborty

Motivation: This proposal is motivated by the need to assess the complex interactions between biological systems and nanoparticles in the environment when they come in contact with each other. …

Design Criteria for Organic Charge Transporting Materials through Computational Modeling

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Linda Sapochak

Project type

Large-Scale EMSL Research

ABSTRACT We propose to use EMSL computational facilities for developing predictive models which will guide the design of new organic charge transporting materials for thin film energy conversion…

Experimental and Computational Characterization of the Structure and Electronic Properties of Novel Porphyrins for Solar Cells

Lead Institution

Portland State University

Principal Investigator

Carl Wamser

Project type

Exploratory Research

The proposed project will be primarily computational studies carried out in collaboration with Dr. Niri Govind, Dr. Kenneth Lopata, and Dr. Karol Kowalski (PNNL/EMSL Molecular Science Computing). …

Atomic Level Investigation of the Phase Stability of Transition Metal Surfaces Under Reactive Environment

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Libor Kovarik

Atomic level understanding of transition metal surfaces (in particular the surfaces of metal nano-particles) is critical for developing a structure-property relationship in a range of scientific…

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…

Investigating Interfacial Interactions in Multivalent Battery Technologies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

The proposed research will advance fundamental knowledge about novel battery materials and address critical needs for predictive understanding of multivalent ion based energy storage systems. The…

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

We propose to develop multi-dimensional, state-of-the-art time-dependent quantum dynamics (TDQD) computational methods for catalytic surface reactions. Our aim is to obtain accurate initial-state…

Modeling Conduction in Organic-Fullerene and Titania-Fullerene Solar Cells

Lead Institution

University of California, Los Angeles

Principal Investigator

Daniel Neuhauser

Project type

Exploratory Research

Organic solar cells have recently attracted much research attention, though little is known about the specific electron transfer mechanism in these cells, and due to the size of the systems,…

Understanding molecular-scale complexity and interactions of soil organic matter

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to focus on the fundamental molecular-level (nanometer) structure and interactions of soil organic matter (SOM) using well-established approaches that provide…

Predicting solvent mediated preferential ion pairing in ionic solute mixture

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

A comprehensive understanding of solvent mediated ion pair formation between ionic solutes at the molecular- and mesoscale level remains elusive. This knowledge gap prevents the straightforward…

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Wiedner

The objective of this proposal is to develop a new class of biomimetic molecular photocatalysts for CO2 reduction. The central hypothesis is that the electron flux in artificial photosynthetic…

High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

To demonstrate the value of this new NWChem capability we propose to calculate the frequency dependent and static dipole polarizability for a selected series of very large molecular systems using…

Computational and FTIR Spectroscopic Studies of Vibrational and Electronic Properties of Transition Metal Mixed-Valence Complexes in Solution

Lead Institution

University of Washington

Principal Investigator

Munira Khalil

Project type

Exploratory Research

Developing a detailed molecular picture of ultrafast photoinduced electron transfer processes in solution will aid the development of new light harvesting technologies. The goal of this project is to…

Valence and Core-Level Excited State and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics and…

Identifying the mechanism of bacterial extracellular electron transfer via conductive pili proteins

Lead Institution

Yale University

Principal Investigator

Nikhil Malvankar

Project type

Exploratory Research

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might…

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…

Accurate Embedded-Cluster Modeling of Insulators: Applications to Metal Oxide Surface Chemistry & Surface Excitation Processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

The accurate characterization of adsorbate reactivity and surface excitation processes at surfaces like metal oxide interfaces is key to understanding, controlling, and designing molecular…

Linear-response, real-time electron dynamics & high-level excited-state properties of molecules and materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a three-pronged proposal aimed to address excited state properties in molecules and materials using linear-response TDDFT, real-time electronic dynamics and high-level coupled cluster…

An Experimental and Modeling Investigation of Solidification and Microstructural Evolution in Magnesium Alloys using in situ Techniques

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Aashish Rohatgi

The goal of this proposal is to understand the microstructural evolution during non-equilibrium, rapid solidification of a molten magnesium-aluminum-zinc (AZ91) alloy, and during its subsequent heat…

Speciation of trivalent actinides and lanthanides in the ALSEP solvent extraction system

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Tatiana Levitskaia

Project type

Exploratory Research

Nuclear energy is a clean, carbon neutral energy source that can mitigate the effects of climate change in the coming decades by replacing fossil fuel energy sources. Political and societal…

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…

Coupling Experiments with Theory: Effect of Size and Topography on Structural Dynamics and Energetic Reactions of Metal Oxides

Lead Institution

CNRS

Principal Investigator

Slavica Stankic

Project type

Large-Scale EMSL Research

Metal oxides represent various and fascinating classes of material that are widely applied and cover the entire range from insulators to semiconductors. Their surfaces play a crucial role in an…

Resonant X-ray spectroscopy of molecules and molecular assemblies using STEX and TDDFT

Lead Institution

University of California, Irvine

Principal Investigator

Shaul Mukamel

Project type

Exploratory Research

This is a three-pronged proposal aimed to address excited state properties in molecules and materials using linear-response TDDFT, real-time electronic dynamics and high-level coupled cluster…

Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

A critical problem in computational chemistry is how to extend rigorous quantum and molecular calculations to the large time and spatial scales needed for relevant applications. For example, solvent…

Projects