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Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorption properties of nanoporous materials and are...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Witman, Matthew, Mahynski, Nathan A., Smit, Berend
Formato: Artigo
Idioma:Inglês
Publicado em: 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7489491/
https://ncbi.nlm.nih.gov/pubmed/30296088
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00534
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