Kenneth Lopata

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…

Modeling Conduction in Organic Solar Cells

Lead Institution

University of California, Los Angeles

Principal Investigator

Daniel Neuhauser

Project type

Exploratory Research

We propose to model conduction in organic solar cells. Organic solar cells have promise in the manufacturing of efficient, inexpensive solar devices, which are essential to our energy future. A…

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…

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). …

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,…

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…

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…

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…

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…

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,…

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…

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…

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…

EMSL Science Overview

Kenneth Lopata

Projects

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

Modeling Conduction in Organic Solar Cells

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

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

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

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

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

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

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

First-principles modeling of charge transfer in fullerene organic photovoltaics

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

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

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