Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

[Image: see text] A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with the Continuous Fractional Component Monte Carlo method is presented. This method is denoted by serial Rx/CFC. The key ingredient is that fractional molecules of either reactants or reaction produc...

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Bibliografske podrobnosti
izdano v:J Chem Theory Comput
Main Authors: Poursaeidesfahani, Ali, Hens, Remco, Rahbari, Ahmadreza, Ramdin, Mahinder, Dubbeldam, David, Vlugt, Thijs J. H.
Format: Artigo
Jezik:Inglês
Izdano: American Chemical Society 2017
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC5597954/
https://ncbi.nlm.nih.gov/pubmed/28737933
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00092
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