Benjamin Hay

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

(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…

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…

(emsl05)Alkali Binding Modes in Calixarenes

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Benjamin Hay

Project type

Capability Research

De Novo Structure-Based Molecular Design

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Benjamin Hay

Project type

Capability Research

This project involves the use of the MSCF supercomputer to develop and run de novo structure-based HostDesigner software on a parallel architecture. Tasks involve (1) completing the testing of an…

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental 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 knowledge…

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

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 molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Nitrogen-Containing Heterocyclic Compounds

Lead Institution

California Institute of Technology

Principal Investigator

Vyacheslav Bryantsev

Project type

Exploratory Research

The goal of this project is to elucidate the nature and the magnitude of the interaction between nitrogen heterocyclic compounds and halide anions. Pyridine, imidazole, and their N-protonated and N…

Projects