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
Li, Yi-Pei, Gomes, Joseph, Mallikarjun Sharada, Shaama, Bell, Alexis T., Head-Gordon, MartinVolume:
119
Language:
english
Journal:
The Journal of Physical Chemistry C
DOI:
10.1021/jp509921r
Date:
January, 2015
File:
PDF, 2.72 MB
english, 2015