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Pitzer Inertias

By Bryan M. Wong

University of California, Riverside

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Abstract

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

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This is a complete set of MATLAB 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 - 7413 (2006). The values outputted by I_Pitzer correspond to the Pitzer inertias depicted in Figure 1 (a-f) of the aforementioned publication.

Bio

Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in Computational Chemistry (Volume 27) as a researcher who "regularly publishes in journals that focus on computing at the molecular level." Prof. Wong received his Ph.D. in physical chemistry from the Massachusetts Institute of Technology (MIT) in 2007.

Publications

B. M. Wong, R. L. Thom, and R. W. Field, "Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations." Journal of Physical Chemistry A, 110, 7406 (2006).

Cite this work

Researchers should cite this work as follows:

  • Bryan M. Wong (2014), "Pitzer Inertias," http://nanohub.org/resources/21028.

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