Molecular Simulation of Vapor–Liquid Equilibria Using the Wolf Method for Electrostatic Interactions

por Hens, Remco, Vlugt, Thijs J. H.
Publicado 2017

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

por Celebi, Alper T., Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2019

Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

por Salehi, Hirad S., Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2021

Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions

por Torres-Knoop, Ariana, Poursaeidesfahani, Ali, Vlugt, Thijs J. H., Dubbeldam, David
Publicado 2017

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin

por Erdős, Máté, Hartkamp, Remco, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2020

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

por Erdős, Máté, Frangou, Michalis, Vlugt, Thijs J.H., Moultos, Othonas A.
Publicado 2021

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

por Habibi, Parsa, Vlugt, Thijs J. H., Dey, Poulumi, Moultos, Othonas A.
Publicado 2021

Polarizable Force Field for CO(2) in M-MOF-74 Derived from Quantum Mechanics

por Becker, Tim M., Lin, Li-Chiang, Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2018

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

por Jamali, Seyed Hossein, Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2020

Selectivity and self-diffusion of CO(2) and H(2) in a mixture on a graphite surface

por Trinh, Thuat T., Vlugt, Thijs J. H., Hägg, May-Britt, Bedeaux, Dick, Kjelstrup, Signe
Publicado 2013

Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

por Jamali, Seyed Hossein, Westen, Thijs van, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2018

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

por Rahbari, Ahmadreza, Hens, Remco, Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2020

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

por Caro-Ortiz, Sebastián, Zuidema, Erik, Rigutto, Marcello, Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2021

Polarizable Force Fields for CO(2) and CH(4) Adsorption in M-MOF-74

por Becker, Tim M., Heinen, Jurn, Dubbeldam, David, Lin, Li-Chiang, Vlugt, Thijs J. H.
Publicado 2017

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

por Poursaeidesfahani, Ali, Hens, Remco, Rahbari, Ahmadreza, Ramdin, Mahinder, Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2017

Combined Steam Reforming of Methane and Formic Acid To Produce Syngas with an Adjustable H(2):CO Ratio

por Rahbari, Ahmadreza, Ramdin, Mahinder, van den Broeke, Leo J. P., Vlugt, Thijs J. H.
Publicado 2018

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

por Polat, H. Mert, de Meyer, Frédérick, Houriez, Céline, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2023

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

por Fan, Zhaochuan, Lin, Li-Chiang, Buijs, Wim, Vlugt, Thijs J. H., van Huis, Marijn A.
Publicado 2016

In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

por Erdős, Máté, de Lange, Martijn F., Kapteijn, Freek, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2018

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

por Erdős, Máté, Galteland, Olav, Bedeaux, Dick, Kjelstrup, Signe, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2020