
In the context of molecular dynamics, when does classical mechanics breakdown?
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In the context of molecular dynamics, when does classical mechanics breakdown?
I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...
http://nanohub.org/answers/question/726

David Gottfried
David Gottfried received a Bachelor of Science in chemistry (highest distinction, highest honors) in 1984 from the University of Michigan and continued his studies in physical chemistry at...
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David Vonlanthen
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Eckart Inertias
29 May 2014  Downloads  Contributor(s): Bryan M. Wong
Eckart Inertias: calculates effective Eckart inertias for largeamplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method....
http://nanohub.org/resources/21026

Fernando Cruz
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FranckCondon Overlap Integrals
29 May 2014  Downloads  Contributor(s): Bryan M. Wong
FranckCondon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].
http://nanohub.org/resources/21030

Olga Dmitrenko
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Petrica Cristea
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Pitzer Inertias
29 May 2014  Downloads  Contributor(s): Bryan M. Wong
Pitzer Inertias: calculates effective Pitzer inertias for largeamplitude torsions
http://nanohub.org/resources/21028

Pitzer Inertias Octave Version
10 Mar 2015  Downloads  Contributor(s): Benjamin Cornejo, Bryan M. Wong
This is a complete set of Octave codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication...
http://nanohub.org/resources/22019

Victor H Vilchiz
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