Niranjan Govind

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…

EMSL Science Overview

Niranjan Govind

Projects

Computational Studies of Complex Matter in the Environment

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis

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

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

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

Atmospheric Soil Organic Particles

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

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

First-principles modeling of charge transfer in fullerene organic photovoltaics

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

Quantum Chemical Investigations of Abiotic Dimethylmercury Formation

Computational Valence, Core and Magnetic Spectroscopies and Dynamics Studies of Molecules in Complex Environments

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

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

High-capacity cathode and anode materials for sodium batteries

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

Role of Ca in Organic Matter Preservation

Surface-Induced Dissociation of Large Molecules in Mass Spectrometry

Probing the Mesoscale Structure at Complex Electrode-Electrolyte Interfaces

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

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

Model systems for understanding potassium transformations in fungal biomass

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

Inorganic materials for pertechnetate detection and management

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

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

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