Alexei Yakovlev

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…

(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…

First-Principle Study on Interactions of Transuranium Elements with Biologically Important Ligands

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Actinides have led to increased environmental contamination and public health concern due to their introduction into groundwater and natural environments via various human activities. In order to…

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems:
Application to the Photosynthetic Energy Conversion Systems

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to demonstrate a unique capability to be enabled in the EMSL, the integration of leading-edge cryogenic NMR measurements and advanced electronic structure computations,…

EMSL Science Overview

Alexei Yakovlev

Projects

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

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

First-Principle Study on Interactions of Transuranium Elements with Biologically Important Ligands

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems:
Application to the Photosynthetic Energy Conversion Systems

Projects

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

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

First-Principle Study on Interactions of Transuranium Elements with Biologically Important Ligands

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems: Application to the Photosynthetic Energy Conversion Systems

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems:
Application to the Photosynthetic Energy Conversion Systems