Niranjan Govind | Environmental Molecular Sciences Laboratory

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,…

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…

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, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

Modeling and Simulation of Complex Matter in the Environment and in Biological Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to develop insight into the complex structure of matter found in environment and biological systems, including structural changes and dynamics that take place when…

Combined Theoretical and Experimental Studies of Laser Desorption from Metal Oxide Surfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Petr Sushko

Project type

Large-Scale EMSL Research

Laser ablation and desorption techniques are used to produce novel materials, perform sophisticated chemical analysis, and modify nanostructured materials. Although laser ablation/desorption…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials: Advanced Materials and Scintillation Mechanisms

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…

First-Principles Calculations of Excited-State Processes in Scintillator Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sebastien Kerisit

Project type

Exploratory Research

The objective of the proposed research is to enhance our understanding of and ability to simulate excited states in wide-bandgap materials with the specific goal of predicting the luminescence…

Computational Studies of Complex Matter in the Environment

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to develop insight into the complex structure of natural organic matter (NOM) components, including structural changes and dynamics that take place when NOM components…

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Wiedner

This proposal requests computational resources to support the Open Call LDRD “Artificial Photosynthesis with Next Generation Molecular Catalysts” (Wiedner). This research program focuses on the…

Fine-Tuning Ambipolar Charge-Transport Properties of Organic Materials By Computational Design

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Asanga Padmaperuma

Project type

Exploratory Research

We propose to use EMSL computational facilities for developing predictive models which will guide the design of new ambipolar organic charge transporting materials. Designing new materials for flat…

Modeling valence and core-level spectra of molecules and materials via linear-response and real-time TDDFT

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a three-pronged proposal aimed to address valence and core-level excited state properties in molecules and materials using linear-response and real-time TDDFT. This effort will be a…

Advancing Heterogeneous Catalysis of Routes for the Conversion of Complex Biogenic Feedstocks in Aqueous and Apolar Solvents

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Donald Camaioni

Project type

Large-Scale EMSL Research

This proposal aims to provide molecular insight into elementary reaction steps and their kinetics in condensed phases at an atomic and molecular level, which rivals the currently possible insight…

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…

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, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Capability Research

This project is the outgrowth of several projects currently funded by DOE-BES at PNNL and ANL or new proposals co-authored by the participants and submitted to DOE?s Computational Nanoscience…

First-principles modeling of charge transfer in fullerene organic photovoltaics

Lead Institution

University of California, Los Angeles

Principal Investigator

Daniel Neuhauser

Project type

Exploratory Research

Organic photovoltaics have emerged as an inexpensive alternative to more traditional solar energy. Organic solar cells have long utilized fullerene derivatives as electron acceptors in devices,…

Atomistic View of Evolution and Reactivity of Polysulfide Redox Species in Li-S Batteries

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

Project type

Large-Scale EMSL Research

The Joint Center for Energy Storage Research (JCESR) is performing transformational research to overcome critical scientific and technical barriers in achieving ‘beyond Li-Ion battery technology’. …

Quantum Chemical Investigations of Abiotic Dimethylmercury Formation

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Jerry Parks

Project type

Limited Scope

Dimethylmercury is a highly toxic substance that is produced naturally in the environment. Recently, it was shown that dimethylmercury can be formed from monomethylmercury on reduced sulfur minerals…

Computational Valence, Core and Magnetic Spectroscopies and Dynamics Studies of Molecules 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, XES, EELS, NMR, EPR and Raman) relevant to charge transfer and transport…

Modeling defect- and interface-induced rapid decomposition of molecular materials

Lead Institution

University of Maryland, College Park

Principal Investigator

Maija Kukla

Project type

Exploratory Research

The main goals of this study are: (1) to achieve first principles understanding of the structure and properties of basic defects in a wide class of molecular materials; (2) to develop a novel…

Catalyzed Adsorption at Carbon Nanotube Defects: Studies using Multireference Coupled Cluster Methods

Lead Institution

Brookhaven National Laboratory

Principal Investigator

Hubertus Van Dam

In this project we apply the recently developed multireference coupled cluster capabilities in NWChem to the study of physical and chemical processes in the adsorption of gas molecules to carbon…

High-capacity cathode and anode materials for sodium batteries

Lead Institution

Qatar Foundation

Principal Investigator

Hamdi Yahia

Project type

Large-Scale EMSL Research

Since the sodium reserves are easily accessible, we decided to investigate sodium ion batteries (NaIBs), as new energy storage systems, for large-scale battery applications. This proposal seeks to…

Gas Phase Study of Solution Phase Species and Chemistry Using Variable Temperature Photoelectron Spectrometer

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xuebin Wang

We propose to investigate solution phase species and chemistry in the gas phase using a recently developed low-temperature photoelectron spectrometer. The subjects include but not limited to,…

Role of Ca in Organic Matter Preservation

Lead Institution

Stanford Linear Accelerator Center

Principal Investigator

Sharon Bone

Project type

Large-Scale EMSL Research

Calcium can play a major role in the preservation of carbon in the subsurface due to its ability to participate in cation bridging. Ca2+ can link together two negatively charged moieties, such as two…

Surface-Induced Dissociation of Large Molecules in Mass Spectrometry

Lead Institution

Purdue University

Principal Investigator

Julia Laskin

Project type

Large-Scale EMSL Research

The general objective of our research is to achieve a fundamental understanding of the reaction kinetics and dynamics of activating and dissociating complex molecular ions, develop molecular level…

Probing the Mesoscale Structure at Complex Electrode-Electrolyte Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

Molecular interactions at electrode-electrolyte interface are pivotal to the modern energy storage/conversion and microelectronic devices. However, our predictive understanding about the impact of…

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…

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, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

Model systems for understanding potassium transformations in fungal biomass

Lead Institution

Stanford Linear Accelerator Center

Principal Investigator

Ritimukta Sarangi

Project type

Exploratory Research

Soil biota plays an important role in nutrient cycling processes through breakdown of nutrients from soil minerals or organic matter and rebuilding new nutrient structures for storage within their…

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 …

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