The empirical valence bond model: theory and applications
Overview
Shina C. L. Kamerlin, Arieh Warshel
Published Online: Jan 21 2011
DOI:10.1002/wcms.10
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Combined QM/MM Methods
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Combined QM/MM Methods
Applications of isodesmic‐type reactions for computational thermochemistry
Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Focus Article
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471
Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response
Advanced Review
Marco Caricato
Published Online: Jan 22 2020
DOI:10.1002/wcms.1463
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281
Adaptive quantum mechanics/molecular mechanics methods
Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255
Graphane
Overview
H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters
Published Online: Mar 12 2015
DOI:10.1002/wcms.1216
Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions
Advanced Review
Orlando Acevedo, Wiliiam L. Jorgensen
Published Online: Feb 12 2014
DOI:10.1002/wcms.1180
Predicting enzymatic reactivity: from theory to design
Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173
The ONIOM method: its foundation and applications to metalloenzymes and photobiology
Advanced Review
Lung Wa Chung, Hajime Hirao, Xin Li, Keiji Morokuma
Published Online: Jul 13 2011
DOI:10.1002/wcms.85