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The Theoretical Chemistry and Molecular Physics Group is involved
in a variety of basic and applied research activities involving the
behavior of materials in the gas, liquid, and solid phases. Below is
a list of reports of current activities in several major areas of
research. Each of the reports listed below is in pdf format. You
will need to use Acrobat Reader Version 3.0 or greater to read them.
Kinetics and Collision Dynamics
"Mechanisms of Recombination and Collision-Induced Dissociation," by
Russell T Pack, Robert B. Walker, and Brian Kendrick;
"Chemical Mechanisms and Kinetics of Estane Aging," by
Russell T Pack, David E. Hanson, Chris Patterson, and Antonio Redondo.
"Geometric Phase Effects in Molecular Spectra and Scattering," by
Brian K. Kendrick.
Molecular Electronic Structure
"Electronic Structure and Solvation Properties of Actinide Molecules," by
P. Jeffrey Hay, Richard Martin, Lawrence Pratt, and Georg Schreckenbach;
"Rhenium Oxidation Chemistry," by Richard L. Martin;
"Hybrid Density Functional Theory," by
Richard L. Martin and P. Jeffrey Hay;
Catalysis
"Theoretical Studies of Catalysis in Zeolites," by
P. Jeffrey Hay, Antonio Redondo, and Neil Henson.
Polymer Aging
"Chemical Mechanisms and Kinetics of Estane Aging," by
Russell T Pack, David E. Hanson, Chris Patterson, and Antonio Redondo;
"A Mesoscopic Gauge Theory of Self-Assembly," by Shirish M. Chitanvis.
Semiconductor Modeling and Simulation
"Collaborating with the Semiconductor Industry," by
Robert B. Walker, Joel D. Kress, Shirish M. Chitanvis, David E. Hanson,
P. Jeffrey Hay, Brian K. Kendrick, Richard L. Martin, and Arthur F. Voter.
Atomistic Modeling
"Molecular Theory of Hydrophobic Effects," by
Lawrence R. Pratt, Gerhard Hummer, and Angel E. Garcia;
"Accelerated Molecular Dynamics of Infrequent Events,"
by Arthur F. Voter;
"Self-Assembly of Organic Molecules," by
Keith M. Beardmore, Neils Gronbech-Jensen, Joel Kress, and Alan R. Bishop.
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