Donald Truhlar

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…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

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…

Multiscale Modeling and Rational Design of Novel Electrode Materials of New Cathodes for Li-ion Batteries

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

The present proposal is for computational resources to support a DOE-funded joint experimental and computational project to design and synthesize new materials with high capacities for electrical…

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…

MN15 and GAM+U: New Kohn-Sham Density Functionals with Broad
Accuracy for Multi-Reference and Single-Reference Systems, Noncovalent
Interactions, and Solid-state Properties

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Kohn-Sham density functional theory is widely used; however, no currently available exchange-correlation functional can predict all chemical properties with chemical accuracy. We plan to develop new…

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…

Photochemical Dynamics of Methylamine and Bromoacetyl Chloride: Model Systems for Method Testing and Development

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Exploratory Research

In this study, we will analyze computationally the photodissociation of methylamine (CH3NH2) and bromoacetyl chloride (C2H2BrClO) by using a set of methods for modeling photodynamics that are under…

Computational Study of Conductivity and Catalysis in Metal Organic Frameworks

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Metal-organic frameworks (MOFs) are a class of crystalline 3D porous materials that are constructed by coordinating inorganometallic nodes with organic linkers. MOFs exhibit very high surface areas…

(GC5)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on (Department of Energy) DOE weapons production sites. Many…

Development of Variational Transition State Theory

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Exploratory Research

Projects