Results for "Institute for Theoretical Chemistry"

The Institute for Theoretical Chemistry was established within the College of Natural Sciences in 1979 to provide a focal point for theoretical and computational chemistry research at The University of Texas at Austin in Austin, Texas. The Institute is comprised of ten faculty members from both the Department of Chemistry & Biochemistry and the Department of Chemical Engineering, along with their research groups of visiting scientists, postdoctoral fellows, and graduate students.

Website: http://itc.cm.utexas.edu/

Projects

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Faculty

Roger Bonnecaze

Affiliated Departments:
Chemical Engineering
Research Interests:

Fluid mechanics of suspensions and emulsions, electrical impedance tomography, micromechanics of imprint lithography, self-assembly of nanoparticulate films.

James R Chelikowsky

Affiliated Departments:
Chemical Engineering, Chemistry and Biochemistry, Physics
Research Interests:

Dr. Chelikowsky is an expert in materials science, quantum mechanics and density functional theory’s application to semiconducting materials. He uses computers to research the properties of semiconductor materials,…

Venkat Ganesan

Affiliated Departments:
Chemical Engineering
Research Interests:

Research focus is to develop a theoretical and computationally-based program aimed at elucidating the fundamental mechanisms underlying the design of novel, self-assembled advanced materials. The goal is to…

Graeme Henkelman

Affiliated Departments:
Chemistry and Biochemistry, Statistics and Scientific Computation
Research Interests:

The primary focus of the Henkelman group is the development of simulation methodology to study kinetic processes at the atomic scale. We are interested in surface growth, diffusion in solids, and reactions at…

Gyeong Hwang

Affiliated Departments:
Chemical Engineering
Research Interests:

First principles-based multiscale modeling, synthesis-structure-property relationship of nanostructured materials, surface and interface chemistry, defect and dopant structure and dynamics, semiconductor processing,…

Dmitrii Makarov

Affiliated Departments:
Chemistry and Biochemistry
Research Interests:

Theoretical and computational chemical physics: Protein folding , mechanical properties of proteins, kinetics of biochemical reactions at the single molecule level, chemical dynamics, quantum rate theory, molecular…

Thomas Truskett

Affiliated Departments:
Chemical Engineering
Research Interests:

Current areas of focus include:

•How nanoscale confinement affects the liquid state

•Inverse methods for tuning the dynamics of complex fluids

•Computational design of materials by pattern…