Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
22 06 2020
22 06 2020
Historique:
pubmed:
11
4
2020
medline:
22
6
2021
entrez:
11
4
2020
Statut:
ppublish
Résumé
We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the
Identifiants
pubmed: 32275829
doi: 10.1021/acs.jcim.0c00334
pmc: PMC7312392
doi:
Substances chimiques
Methanol
Y4S76JWI15
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
2678-2682Références
Phys Rev Lett. 2001 Mar 5;86(10):2050-3
pubmed: 11289852
J Comput Chem. 2005 Dec;26(16):1781-802
pubmed: 16222654
J Chem Phys. 2004 Jun 15;120(23):11304-15
pubmed: 15268158
J Chem Theory Comput. 2016 Apr 12;12(4):1481-90
pubmed: 26928892
J Chem Theory Comput. 2020 Mar 10;16(3):1757-1767
pubmed: 31999461
J Chem Theory Comput. 2007 Jul;3(4):1451-63
pubmed: 26633216
J Chem Theory Comput. 2011 Feb 8;7(2):269-79
pubmed: 26596150
J Chem Eng Data. 2018 Apr 12;63(4):1096-1102
pubmed: 30258248
J Comput Chem. 2017 Jul 15;38(19):1727-1739
pubmed: 28436594
J Chem Theory Comput. 2017 Sep 12;13(9):4452-4466
pubmed: 28737933
J Am Chem Soc. 1988 Mar 1;110(6):1657-66
pubmed: 27557051
Phys Chem Chem Phys. 2018 Feb 7;20(6):4189-4199
pubmed: 29362749
J Chem Phys. 2006 Jun 21;124(23):234104
pubmed: 16821904