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,…

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 …

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…

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