Angela Wilson

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…

The Theoretical and Computational Analysis of Core-Level Spectroscopies

Lead Institution

University of North Texas

Principal Investigator

Paul Bagus

Project type

Scientific Partner

Understanding the electronic structure and the chemical bonding of materials is critical in order to be able to relate the properties of these materials to their origins in the chemistry and physics…

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…

Projects

Reliable Electronic Structure Prediction of Molecular Properties

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

The Theoretical and Computational Analysis of Core-Level Spectroscopies

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements