Enrique Batista

Mechanistic Study of Sulfur Oxidizing Bacteria Using a Combined Experimental and Theoretical Approach: The Role of the SoxB Protein

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Project type

Large-Scale EMSL Research

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein. This protein plays a central role in the sulfur oxidizing catalytic…

Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein using correlated electronic structure methods. This protein plays a…

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…

(GC10)First Principles Methods for Predicting the Chemistry of Environmentally Relevant Systems

Lead Institution

Columbia University

Principal Investigator

Richard Friesner

Project type

Capability Research

The long term objectives of this project are the development of integrated computational methods and software for modeling the chemistry of environmentally relevant systems. In order to model…

(GC10)First Principles Methods for Predicting the Chemistry of Environmentally Relevant Systems

Lead Institution

Columbia University

Principal Investigator

Richard Friesner

Project type

Capability Research

The long term objectives of this project are the development of integrated computational methods and software for modeling the chemistry of environmentally relevant systems. In order to model…

First-principle Studies for Actinide Materials

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Exploratory Research

Actinide oxides, nitrides, and carbides are of both fundamental and applied interest. However, their physical and chemical complexity make them challenging systems to characterize both experimentally…

First-principle Studies for Correlated Materials

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

This proposal is to request computational resources in the Chinook cluster for the coming three fiscal years. Our intention is to continue studies on actinide materials that we started with an open…

First-principle Studies of Environmental Chemistry

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

The overarching theme of this proposal is the study of chemical interactions in problems of environmental interest. We request supercomputing support from EMSL for two projects focusing on…

Projects