The Journal of Physical Chemistry C
DOI: 10.1021/jp509921r
Yi-Pei Li, Joseph Gomes, Shaama Mallikarjun Sharada, Alexis T. Bell and Martin Head-Gordon
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Sunday, January 18, 2015
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
Yi-Pei Li, Joseph Gomes, Shaama Mallikarjun Sharada, Alexis T. Bell and Martin Head-Gordon
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