Tags: Physical Chemistry

All Categories (1-11 of 11)

  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. Eckart Inertias

    29 May 2014 | Downloads | 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....

    http://nanohub.org/resources/21026

  5. Fernando Cruz

    http://nanohub.org/members/111001

  6. Franck-Condon Overlap Integrals

    29 May 2014 | Downloads | 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)].

    http://nanohub.org/resources/21030

  7. Olga Dmitrenko

    http://nanohub.org/members/71663

  8. Petrica Cristea

    http://nanohub.org/members/8737

  9. Pitzer Inertias

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

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

    http://nanohub.org/resources/21028

  10. 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

  11. Victor H Vilchiz

    http://nanohub.org/members/66095