
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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Dibya Prakash Rai
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Eckart Inertias
29 May 2014   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. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg...

Fernando Cruz
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FranckCondon Overlap Integrals
29 May 2014   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)].

Olga Dmitrenko
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Petrica Cristea
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Pitzer Inertias
29 May 2014   Contributor(s):: Bryan M. Wong
Pitzer Inertias: calculates effective Pitzer inertias for largeamplitude torsions

Pitzer Inertias Octave Version
10 Mar 2015   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 by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 ...

Victor H Vilchiz
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