Niranjan Govind

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…

EMSL Science Overview

Niranjan Govind

Projects

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

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

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

Atmospheric Soil Organic Particles

Quantum Calculations on Ion Channels, Especially Voltage Gated Channels

Magnesium NMR of DNA Repair Proteins

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

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

Fundamental Understanding of Technetium-Inorganic Solid Interactions

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

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

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

Computational Models and Methods for Describing Biogeochemical Transformations of Mercury

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

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

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

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

Design Criteria for Organic Charge Transporting Materials through Computational Modeling

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

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

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Investigating Interfacial Interactions in Multivalent Battery Technologies

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

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

Understanding molecular-scale complexity and interactions of soil organic matter

Predicting solvent mediated preferential ion pairing in ionic solute mixture

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis