| Solubility of water in hydrogen at high pressures: a molecular simulation study A Rahbari, J Brenkman, R Hens, M Ramdin, LJP Van Den Broeke, ... Journal of Chemical & Engineering Data 64 (9), 4103-4115, 2019 | 75 | 2019 |
| Recent advances in the continuous fractional component Monte Carlo methodology A Rahbari, R Hens, M Ramdin, OA Moultos, D Dubbeldam, TJH Vlugt Molecular Simulation 47 (10-11), 804-823, 2021 | 58 | 2021 |
| Brick-CFCMC: Open source software for Monte Carlo simulations of phase and reaction equilibria using the continuous fractional component method R Hens, A Rahbari, S Caro-Ortiz, N Dawass, M Erdős, ... Journal of chemical information and modeling 60 (6), 2678-2682, 2020 | 55 | 2020 |
| Efficient application of Continuous Fractional Component Monte Carlo in the reaction ensemble A Poursaeidesfahani, R Hens, A Rahbari, M Ramdin, D Dubbeldam, ... Journal of chemical theory and computation 13 (9), 4452-4466, 2017 | 49 | 2017 |
| Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations HS Salehi, R Hens, OA Moultos, TJH Vlugt Journal of Molecular Liquids 316, 113729, 2020 | 42 | 2020 |
| Computation of partial molar properties using continuous fractional component Monte Carlo A Rahbari, R Hens, IK Nikolaidis, A Poursaeidesfahani, M Ramdin, ... Molecular Physics 116 (21-22), 3331-3344, 2018 | 35 | 2018 |
| New features of the open source Monte Carlo software Brick-CFCMC: Thermodynamic integration and hybrid trial moves HM Polat, HS Salehi, R Hens, DO Wasik, A Rahbari, F De Meyer, ... Journal of Chemical Information and Modeling 61 (8), 3752-3757, 2021 | 31 | 2021 |
| Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems A Rahbari, R Hens, SH Jamali, M Ramdin, D Dubbeldam, TJH Vlugt Molecular Simulation 45 (4-5), 336-350, 2019 | 20 | 2019 |
| Molecular simulation of vapor–liquid equilibria using the Wolf method for electrostatic interactions R Hens, TJH Vlugt Journal of Chemical & Engineering Data 63 (4), 1096-1102, 2017 | 20 | 2017 |
| Improving the accuracy of computing chemical potentials in CFCMC simulations A Rahbari, R Hens, D Dubbeldam, TJH Vlugt Molecular Physics 117 (23-24), 3493-3508, 2019 | 18 | 2019 |
| Multiple free energy calculations from single state point continuous fractional component Monte Carlo simulation using umbrella sampling A Rahbari, R Hens, OA Moultos, D Dubbeldam, TJH Vlugt Journal of chemical theory and computation 16 (3), 1757-1767, 2020 | 10 | 2020 |
| Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions S Caro-Ortiz, R Hens, E Zuidema, M Rigutto, D Dubbeldam, TJH Vlugt Fluid Phase Equilibria 485, 239-247, 2019 | 7 | 2019 |
| Corrigendum to “Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic Interactions”(Fluid Phase … S Caro-Ortiz, R Hens, E Zuidema, M Rigutto, D Dubbeldam, TJH Vlugt Fluid Phase Equilibria 506, 112370, 2020 | 5 | 2020 |
| Molecular simulation of phase and reaction equilibria: Software and algorithm development R Hens | 2 | 2020 |
| Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic Interactions (vol 485, pg 239, 2019) S Caro-Ortiz, R Hens, E Zuidema, M Rigutto, D Dubbeldam, TJH Vlugt FLUID PHASE EQUILIBRIA 506, 2020 | | 2020 |
| Improvements of the Continuous Fractional Component Monte Carlo Method A Rahbari, R Hens, TJH Vlugt 2019 AIChE Annual Meeting, 2019 | | 2019 |
| An asymmetric dimer in a periodic potential: a minimal model for friction of graphene flakes R Hens, A Fasolino The European Physical Journal B 89, 1-5, 2016 | | 2016 |
| Supporting Information for: Multiple free energy calculations from single state point Continuous Fractional Component Monte Carlo simulation using umbrella sampling A Rahbari, R Hens, OA Moultos, D Dubbeldam, TJH Vlugt | | |
| Supporting Information Solubility of Water in Hydrogen at High Pressures: A Molecular Simulation Study A Rahbari, J Brenkman, R Hens, M Ramdin, LJP van den Broeke, ... | | |
Thijs VlugtProfessor and Chair Engineering ThermodynamicsVerified email at tudelft.nl
