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

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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Faceting Transition at the Oxide–Metal Interface: (13 13 1) Facets on Cu(110) Induced by Carpet-Like Ceria Overlayer

The Journal of Physical Chemistry C

DOI: 10.1021/jp5099359

Marie Aulická, Tomáš Duchoň, Filip Dvořák, Vitalii Stetsovych, Jan Beran, Kateřina Veltruská, Josef Mysliveček, Karel Mašek and Vladimír Matolín

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