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

Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering

por Gioldasis, Christos, Gkamas, Apostolos, Moultos, Othonas A., Vlahos, Costas Hristos
Publicado 2023

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

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

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

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

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

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

por Jamali, Seyed Hossein, Hartkamp, Remco, Bardas, Christos, Söhl, Jakob, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2018

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

por Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M., Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2018

Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

por Dawass, Noura, Wanderley, Ricardo R., Ramdin, Mahinder, Moultos, Othonas A., Knuutila, Hanna K., Vlugt, Thijs J. H.
Publicado 2020

A New Force Field for OH(–) for Computing Thermodynamic and Transport Properties of H(2) and O(2) in Aqueous NaOH and KOH Solutions

por Habibi, Parsa, Rahbari, Ahmadreza, Blazquez, Samuel, Vega, Carlos, Dey, Poulumi, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2022

Solubility of CO(2) in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

por Wasik, Dominika O., Polat, H. Mert, Ramdin, Mahinder, Moultos, Othonas A., Calero, Sofia, Vlugt, Thijs J. H.
Publicado 2022

Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

por Dawass, Noura, Krüger, Peter, Schnell, Sondre K., Moultos, Othonas A., Economou, Ioannis G., Vlugt, Thijs J. H., Simon, Jean-Marc
Publicado 2020

Two-Phase Equilibrium Conditions in Nanopores

por Rauter, Michael T., Galteland, Olav, Erdős, Máté, Moultos, Othonas A., Vlugt, Thijs J. H., Schnell, Sondre K., Bedeaux, Dick, Kjelstrup, Signe
Publicado 2020

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

por Blazquez, Samuel, Abascal, Jose L. F., Lagerweij, Jelle, Habibi, Parsa, Dey, Poulumi, Vlugt, Thijs J. H., Moultos, Othonas A., Vega, Carlos
Publicado 2023