Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies IN Tsimpanogiannis, OA Moultos, LFM Franco, MBM Spera, M Erdős, ... Molecular Simulation 45 (4-5), 425-453, 2019 | 169 | 2019 |
Finite-size effects of binary mutual diffusion coefficients from molecular dynamics SH Jamali, L Wolff, TM Becker, A Bardow, TJH Vlugt, OA Moultos Journal of chemical theory and computation 14 (5), 2667-2677, 2018 | 149 | 2018 |
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly (ethylene glycol) dimethyl ethers OA Moultos, Y Zhang, IN Tsimpanogiannis, IG Economou, EJ Maginn The Journal of Chemical Physics 145 (7), 2016 | 127 | 2016 |
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far AT Celebi, SH Jamali, A Bardow, TJH Vlugt, OA Moultos Molecular Simulation 47 (10-11), 831-845, 2021 | 116 | 2021 |
Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures OA Moultos, IN Tsimpanogiannis, AZ Panagiotopoulos, IG Economou The Journal of Physical Chemistry B 118 (20), 5532-5541, 2014 | 99 | 2014 |
Structural, thermodynamic, and transport properties of aqueous reline and ethaline solutions from molecular dynamics simulations AT Celebi, TJH Vlugt, OA Moultos The Journal of Physical Chemistry B 123 (51), 11014-11025, 2019 | 85 | 2019 |
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS SH Jamali, L Wolff, TM Becker, M De Groen, M Ramdin, R Hartkamp, ... Journal of chemical information and modeling 59 (4), 1290-1294, 2019 | 81 | 2019 |
The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study N Jiang, M Erdős, OA Moultos, R Shang, TJH Vlugt, SGJ Heijman, ... Chemical Engineering Journal 389, 123968, 2020 | 76 | 2020 |
Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields H Jiang, Z Mester, OA Moultos, IG Economou, AZ Panagiotopoulos Journal of chemical theory and computation 11 (8), 3802-3810, 2015 | 72 | 2015 |
Molecular simulation of thermodynamic and transport properties for the H2O+ NaCl system GA Orozco, OA Moultos, H Jiang, IG Economou, AZ Panagiotopoulos The Journal of chemical physics 141 (23), 2014 | 71 | 2014 |
Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane OA Moultos, IN Tsimpanogiannis, AZ Panagiotopoulos, JPM Trusler, ... The Journal of Physical Chemistry B 120 (50), 12890-12900, 2016 | 66 | 2016 |
Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations HS Salehi, M Ramdin, OA Moultos, TJH Vlugt Fluid Phase Equilibria 497, 10-18, 2019 | 61 | 2019 |
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 | 60 | 2019 |
Generalized form for finite-size corrections in mutual diffusion coefficients of multicomponent mixtures obtained from equilibrium molecular dynamics simulation SH Jamali, A Bardow, TJH Vlugt, OA Moultos Journal of chemical theory and computation 16 (6), 3799-3806, 2020 | 56 | 2020 |
Shear viscosity computed from the finite-size effects of self-diffusivity in equilibrium molecular dynamics SH Jamali, R Hartkamp, C Bardas, J Söhl, TJH Vlugt, OA Moultos Journal of chemical theory and computation 14 (11), 5959-5968, 2018 | 56 | 2018 |
Self-diffusion coefficients of the binary (H2O+ CO2) mixture at high temperatures and pressures OA Moultos, IN Tsimpanogiannis, AZ Panagiotopoulos, IG Economou the Journal of Chemical thermodynamics 93, 424-429, 2016 | 54 | 2016 |
Electroreduction of CO2/CO to C2 Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis M Ramdin, B De Mot, ART Morrison, T Breugelmans, ... Industrial & engineering chemistry research 60 (49), 17862-17880, 2021 | 53 | 2021 |
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 | 52 | 2021 |
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations MF Döpke, OA Moultos, R Hartkamp The Journal of chemical physics 152 (2), 2020 | 52 | 2020 |
Reversible hydrogen storage in metal-decorated honeycomb borophene oxide P Habibi, TJH Vlugt, P Dey, OA Moultos ACS applied materials & interfaces 13 (36), 43233-43240, 2021 | 51 | 2021 |