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Donald Truhlar

Institution
University of Minnesota

Projects

Computational Chemical Dynamics of Complex Systems

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Capability Research
The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

Computational Chemical Dynamics of Complex Systems

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Large-Scale EMSL Research
The ultimate goal of this project is to develop and apply innovative user-friendly high-performance computing techniques and simulation methods for computational chemical dynamics of complex systems…

Reactivity and dynamics of complex systems

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Large-Scale EMSL Research
The project involves an ongoing collaboration of 20+ researchers from University of Minnesota, University of South Carolina, Massachusetts Institute of Technology, and Pacific Northwest National…

Quantum Chemistry of Metal–Organic Frameworks

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Metal–organic frameworks (MOFs) are versatile nanoporous materials with metal-containing nodes joined by organic linkers; they offer many possibilities for controlling their properties by the design…

Computational Simulation of the Photochemistry of Thioanisole

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Nonadiabatic photochemical processes are important for many significant problems in energy sciences, life sciences, and atmospheric environment. The photodissociation of thioanisole is a prototype…

Fundamental Processes in High-Temperature Hypersonic Flows

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Hypersonic aerodynamics involves the reactions of atmospheric molecules at up to 20,000 K. Hypersonic vehicles, spacecrafts and re-entry vehicles are in the atmosphere for extended periods of time;…

Design of Cathode Materials for Li-ion Batteries with High Capacity

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Exploratory Research
This project involves the understanding and design of new cathode materials for lithium-ion batteries by carrying out and analyzing electronic structure calculations employing density functional…

Computational Chemical Dynamics of Complex Systems

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Capability Research
The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…