Related Experiment Video

Updated: Aug 13, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

Marek Freindorf1, Yihan Shao, Thomas R Furlani

  • 1Center for Computational Research, The State University of New York at Buffalo, Buffalo, NY 14260, USA. mfrein@buffalo.edu

Journal of Computational Chemistry
|June 21, 2005
PubMed

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