Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations
Salehi, Hirad S., Hens, Remco, Moultos, Othonas A., Vlugt, Thijs J.H.
Published in Journal of molecular liquids (10.10.2020)
Published in Journal of molecular liquids (10.10.2020)
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Journal Article
Solubility of Water in Hydrogen at High Pressures: A Molecular Simulation Study
Rahbari, Ahmadreza, Brenkman, Jeroen, Hens, Remco, Ramdin, Mahinder, van den Broeke, Leo J. P, Schoon, Rogier, Henkes, Ruud, Moultos, Othonas A, Vlugt, Thijs J. H
Published in Journal of chemical and engineering data (12.09.2019)
Published in Journal of chemical and engineering data (12.09.2019)
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Journal Article
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
Hens, Remco, Rahbari, Ahmadreza, Caro-Ortiz, Sebastián, Dawass, Noura, Erdős, Máté, Poursaeidesfahani, Ali, Salehi, Hirad S, Celebi, Alper T, Ramdin, Mahinder, Moultos, Othonas A, Dubbeldam, David, Vlugt, Thijs J H
Published in Journal of chemical information and modeling (22.06.2020)
Published in Journal of chemical information and modeling (22.06.2020)
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Journal Article
Corrigendum to “Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic Interactions” [Fluid Phase Equilib.] 485 (2019) 239–247
Caro-Ortiz, Sebastián, Hens, Remco, Zuidema, Erik, Rigutto, Marcello, Dubbeldam, David, Vlugt, ThijsJ.H.
Published in Fluid phase equilibria (15.02.2020)
Published in Fluid phase equilibria (15.02.2020)
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Journal Article
Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble
Poursaeidesfahani, Ali, Hens, Remco, Rahbari, Ahmadreza, Ramdin, Mahinder, Dubbeldam, David, Vlugt, Thijs J. H
Published in Journal of chemical theory and computation (12.09.2017)
Published in Journal of chemical theory and computation (12.09.2017)
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Journal Article
Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling
Rahbari, Ahmadreza, Hens, Remco, Moultos, Othonas A, Dubbeldam, David, Vlugt, Thijs J. H
Published in Journal of chemical theory and computation (10.03.2020)
Published in Journal of chemical theory and computation (10.03.2020)
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Journal Article
New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves
Polat, H. Mert, Salehi, Hirad S, Hens, Remco, Wasik, Dominika O, Rahbari, Ahmadreza, de Meyer, Frédérick, Houriez, Céline, Coquelet, Christophe, Calero, Sofia, Dubbeldam, David, Moultos, Othonas A, Vlugt, Thijs J. H
Published in Journal of chemical information and modeling (23.08.2021)
Published in Journal of chemical information and modeling (23.08.2021)
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Journal Article
Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions
Caro-Ortiz, Sebastián, Hens, Remco, Zuidema, Erik, Rigutto, Marcello, Dubbeldam, David, Vlugt, Thijs J.H.
Published in Fluid phase equilibria (15.04.2019)
Published in Fluid phase equilibria (15.04.2019)
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Journal Article