Kiril Tsemekhman

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

As computational capabilities increase, the use of first principles based methodologies allows the investigation of even more complex behavior (than has been studied before) associated with catalysis…

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

Lead Institution

University of Washington

Principal Investigator

David Baker

Project type

Exploratory Research

Hydrogen bonding interactions play a crucial role in stabilizing native protein conformations, and in determining specifity and stability of protein-ligand docked complexes. In force field…

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

Lead Institution

University of Washington

Principal Investigator

David Baker

Project type

Exploratory Research

Hydrogen bonding interactions play a crucial role in stabilizing native protein conformations, and in determining specifity and stability of protein-ligand docked complexes. In force field…

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of…

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

Real-Time Atomistic Simulation Studies of Light Harvesting and Charge Transport for Hydrogen Production in Solar Cells

Lead Institution

University of Washington

Principal Investigator

Oleg Prezhdo

Project type

Capability Research

Fundamental mechanisms of the excitation energy ow in novel materials for hydrogen production in solar cells will be investigated in a series of theoretical studies with emphasis on the simulation…

(gc2392)Immobilization of Radionuclides in Oxides

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the immobilization of radionuclides in oxides, both crystalline and amorphous. The principal questions that will be addressed are: …

Projects

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Computational Design of Materials for Hydrogen Storage

Real-Time Atomistic Simulation Studies of Light Harvesting and Charge Transport for Hydrogen Production in Solar Cells

(gc2392)Immobilization of Radionuclides in Oxides