Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

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Title
Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
Authors
Keywords
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Journal
Journal of Physical Chemistry C
Volume 119, Issue 4, Pages 1840-1850
Publisher
American Chemical Society (ACS)
Online
2014-12-23
DOI
10.1021/jp509921r

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