Tags: Physical Chemistry

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  1. In the context of molecular dynamics, when does classical mechanics breakdown?

    Closed | Responses: 0

    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

  2. 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...

    http://nanohub.org/members/85985

  3. David Vonlanthen

    http://nanohub.org/members/40768

  4. Dibya Prakash Rai

    http://nanohub.org/members/187116

  5. Eckart Inertias

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Eckart Inertias: calculates effective Eckart inertias for large-amplitude 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...

  6. Fernando Cruz

    http://nanohub.org/members/111001

  7. Franck-Condon Overlap Integrals

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Franck-Condon 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)].

  8. Olga Dmitrenko

    http://nanohub.org/members/71663

  9. Petrica Cristea

    http://nanohub.org/members/8737

  10. Pitzer Inertias

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions

  11. 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 -...

  12. Victor H Vilchiz

    http://nanohub.org/members/66095