Alexander Boldyrev

(emslcsd2)Investigation of electrostatic interactions and solvation effects in multiply charged anions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xuebin Wang

Project type

Capability Research

We propose to use EMSL software and hardware (Molecular Science Computation Facility) to perform theoretical calculations of the binding, geometry and intramolecular electrostatic interactions in…

(emsl2535)Relativistic Quantum Chemistry Studies of the Electronic Structures and Photoelectron Spectra of Negatively Charged Transition-Metal Complexes

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Project type

Capability Research

We are proposing to perform ab initio and density functional quantum chemistry calculations on various negatively charged chemical and biological systems containing transition metals to elucidate…

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules

Lead Institution

Utah State University

Principal Investigator

Alexander Boldyrev

Project type

Capability Research

In this user proposal, we combine experimental studies and theoretical calculations to probe the electronic structures of an array of novel gas phase clusters. Our primary interests are metal…

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules

Lead Institution

Utah State University

Principal Investigator

Alexander Boldyrev

Project type

Exploratory Research

In this user proposal, we combine experimental studies and theoretical calculations to probe the electronic structures of an array of novel gas phase clusters. Our primary interests are metal…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Projects

(emslcsd2)Investigation of electrostatic interactions and solvation effects in multiply charged anions

(emsl2535)Relativistic Quantum Chemistry Studies of the Electronic Structures and Photoelectron Spectra of Negatively Charged Transition-Metal Complexes

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties