Project abstract for group truhlard

Computational Chemical Dynamics and Quantum Chemistry

The Truhlar group conducts research in the following areas: the structure, dynamics, and thermodynamics of few-body systems; the reaction dynamics of organic, metal-organic, neurochemical, and enzymatic systems; photochemistry; combustion kinetics and atmospheric kinetics; the structure, energetics, and reactivity of clusters and nanoparticles; hydrogen, proton, lithium, and hydrocarbon diffusion in solid materials; the structure and reactivity of nanoparticles; electrochemistry; catalysis; new methods for electronic structure calculations; and the influence of solvation on structure and dynamics in water, organic liquids, and environmental media and their application to relevant experimental phenomena. This research utilizes quantum mechanical, quantum statistical, semiclassical, and classical mechanical methods. The researchers use both serial and parallel computer codes designed to take advantage of the available computer architectures at MSI and elsewhere. While the codes that they use for dynamics have been developed in the Truhlar group, they also utilize commercially available electronic structure and molecular modeling packages, often appropriately modified for their work. At the same time, they are developing their own integrated software tool suite plus stand-alone software packages.

This PI’s research was featured in an MSI Research Spotlight in January 2015.

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