Evaluation of the ONIOM Method for Interpretation of Infrared Spectra of Gas-Phase Molecules of Biological Interest
Author:
Affiliation:
1. Laboratoire de Physique des Lasers, UMR 7538 CNRS, Université Paris 13, 93430 Villetaneuse, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp901696d
Reference66 articles.
1. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
2. Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
3. A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
4. Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides
5. Fast QM/MM method and its application to molecular systems
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