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…

By Yi‐Pei Li, J. Gomes, S. Sharada, A. Bell, M. Head‐Gordon. 2015

148 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/a77399bd0023dc2c38fae1e2bb49b38b0c5a0837