Jacek Jakowski

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

(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…

EMSL Science Overview

Jacek Jakowski

Projects

Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis

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