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Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.
J Chem Inf Model. 2020 Jun 22;60(6):2678-2682. doi: 10.1021/acs.jcim.0c00334. Epub 2020 Apr 21.
J Chem Inf Model. 2020.
PMID: 32275829
Free PMC article.
Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.
Poursaeidesfahani A, Hens R, Rahbari A, Ramdin M, Dubbeldam D, Vlugt TJH.
Poursaeidesfahani A, et al.
J Chem Theory Comput. 2017 Sep 12;13(9):4452-4466. doi: 10.1021/acs.jctc.7b00092. Epub 2017 Aug 7.
J Chem Theory Comput. 2017.
PMID: 28737933
Free PMC article.
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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble.
Poursaeidesfahani A, Torres-Knoop A, Dubbeldam D, Vlugt TJ.
Poursaeidesfahani A, et al.
J Chem Theory Comput. 2016 Apr 12;12(4):1481-90. doi: 10.1021/acs.jctc.5b01230. Epub 2016 Mar 9.
J Chem Theory Comput. 2016.
PMID: 26928892
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Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions.
Torres-Knoop A, Poursaeidesfahani A, Vlugt TJH, Dubbeldam D.
Torres-Knoop A, et al. Among authors: poursaeidesfahani a.
J Chem Theory Comput. 2017 Jul 11;13(7):3326-3339. doi: 10.1021/acs.jctc.6b01193. Epub 2017 Jun 9.
J Chem Theory Comput. 2017.
PMID: 28521093
Free PMC article.
Item in Clipboard
Hydride Transfer versus Deprotonation Kinetics in the Isobutane-Propene Alkylation Reaction: A Computational Study.
Liu C, van Santen RA, Poursaeidesfahani A, Vlugt TJH, Pidko EA, Hensen EJM.
Liu C, et al. Among authors: poursaeidesfahani a.
ACS Catal. 2017 Dec 1;7(12):8613-8627. doi: 10.1021/acscatal.7b02877. Epub 2017 Nov 9.
ACS Catal. 2017.
PMID: 29226012
Free PMC article.
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Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites.
Luna-Triguero A, Vicent-Luna JM, Poursaeidesfahani A, Vlugt TJH, Sánchez-de-Armas R, Gómez-Álvarez P, Calero S.
Luna-Triguero A, et al. Among authors: poursaeidesfahani a.
ACS Appl Mater Interfaces. 2018 May 16;10(19):16911-16917. doi: 10.1021/acsami.8b04106. Epub 2018 May 3.
ACS Appl Mater Interfaces. 2018.
PMID: 29671568
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Influence of Nanoscale Intimacy and Zeolite Micropore Size on the Performance of Bifunctional Catalysts for n-Heptane Hydroisomerization.
Oenema J, Harmel J, Vélez RP, Meijerink MJ, Eijsvogel W, Poursaeidesfahani A, Vlugt TJH, Zečević J, de Jong KP.
Oenema J, et al. Among authors: poursaeidesfahani a.
ACS Catal. 2020 Dec 4;10(23):14245-14257. doi: 10.1021/acscatal.0c03138. Epub 2020 Nov 21.
ACS Catal. 2020.
PMID: 33312750
Free PMC article.
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