Thijs J H Vlugt (T J H Vlugt)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 59

Top Topics

Aqueous Solution

Capillary Electrophoresis

Molecular Dynamics

Metal Organic Framework

Top Venues

Journal of chemical theory and computation

ACS applied materials & interfaces

The journal of physical chemistry. B

Journal of chemical and engineering data

This page only lists publications with an associated author ORCID identifier.

Publications

Dominika O Wasik, Jose Manuel Vicent-Luna, Shima Rezaie, Azahara Luna-Triguero, Thijs J H Vlugt, Sofía Calero
The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production. ACS applied materials & interfaces 16 (34) (2024)
Dominika O Wasik, Jose Manuel Vicent-Luna, Shima Rezaie, Azahara Luna-Triguero, Thijs J H Vlugt, Sofía Calero
The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production. ACS applied materials & interfaces 16 (34) (2024)
Parsa Habibi, H Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos
Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The journal of physical chemistry letters (2024)
Parsa Habibi, H Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos
Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The journal of physical chemistry letters 15 (16) (2024)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations. Industrial & engineering chemistry research 63 (23) (2024)
Parsa Habibi, H Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos
Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The journal of physical chemistry letters 15 (16) (2024)
Dominika O Wasik, Jose Manuel Vicent-Luna, Shima Rezaie, Azahara Luna-Triguero, Thijs J H Vlugt, Sofía Calero
The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production. ACS applied materials & interfaces (2024)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations. Industrial & engineering chemistry research 63 (23) (2024)
Dominika O Wasik, Jose Manuel Vicent-Luna, Shima Rezaie, Azahara Luna-Triguero, Thijs J H Vlugt, Sofía Calero
The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production. ACS applied materials & interfaces 16 (34) (2024)
Shrinjay Sharma, Josh J Sleijfer, Jeroen Op de Beek, Stach van der Zeeuw, Daniil Zorzos, Silvia Lasala, Marcello S Rigutto, Erik Zuidema, Umang Agarwal, Richard Baur, Sofía Calero, David Dubbeldam, Thijs J H Vlugt
Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization. The journal of physical chemistry. B (2024)
D Raju, Mahinder Ramdin, Thijs J H Vlugt
Thermophysical Properties and Phase Behavior of CO 2 with Impurities: Insight from Molecular Simulations. Journal of chemical and engineering data 69 (8) (2024)
Parsa Habibi, H Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos
Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The journal of physical chemistry letters 15 (16) (2024)
D Raju, Mahinder Ramdin, Thijs J H Vlugt
Thermophysical Properties and Phase Behavior of CO 2 with Impurities: Insight from Molecular Simulations. Journal of chemical and engineering data 69 (8) (2024)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of chemical theory and computation 20 (1) (2023)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of chemical theory and computation 20 (1) (2023)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of chemical theory and computation (2023)
W A van Rooijen, P Habibi, K Xu, Poulumi Dey, Thijs J H Vlugt, H Hajibeygi, Othonas A Moultos
Interfacial Tensions, Solubilities, and Transport Properties of the H 2 /H 2 O/NaCl System: A Molecular Simulation Study. Journal of chemical and engineering data 69 (2) (2023)
Vyomesh M Parsana, Sachin Parikh, Keval Ziniya, Hirvita Dave, Piyush Gadhiya, Kedar Joshi, Dolly Gandhi, Thijs J H Vlugt, Mahinder Ramdin
Isobaric Vapor-Liquid Equilibrium Data for Tetrahydrofuran + Acetic Acid and Tetrahydrofuran + Trichloroethylene Mixtures. Journal of chemical and engineering data 68 (2) (2023)
Vyomesh M Parsana, Sachin Parikh, Keval Ziniya, Hirvita Dave, Piyush Gadhiya, Kedar Joshi, Dolly Gandhi, Thijs J H Vlugt, Mahinder Ramdin
Isobaric Vapor-Liquid Equilibrium Data for Tetrahydrofuran + Acetic Acid and Tetrahydrofuran + Trichloroethylene Mixtures. Journal of chemical and engineering data 68 (2) (2023)
Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A Moultos, Thijs J H Vlugt
Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of chemical theory and computation 20 (1) (2023)
Samuel Blazquez, Jose Luis F Abascal, Jelle Lagerweij, Parsa Habibi, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos, Carlos Vega
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property. Journal of chemical theory and computation (2023)
W A van Rooijen, P Habibi, K Xu, Poulumi Dey, Thijs J H Vlugt, H Hajibeygi, Othonas A Moultos
Interfacial Tensions, Solubilities, and Transport Properties of the H 2 /H 2 O/NaCl System: A Molecular Simulation Study. Journal of chemical and engineering data 69 (2) (2023)
H Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A Moultos, Thijs J H Vlugt
Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software. Journal of chemical theory and computation (2023)
Eleni Ntone, Benjamin Rosenbaum, Simha Sridharan, Stan B J Willems, Othonas A Moultos, Thijs J H Vlugt, Marcel B J Meinders, Leonard M C Sagis, Johannes Hendrik Bitter, Constantinos V Nikiforidis
The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids. Soft matter (2023)
Noura Dawass, Jilles Langeveld, Mahinder Ramdin, Elena Pérez-Gallent, Angel A Villanueva, Erwin J M Giling, Jort Langerak, Leo J P van den Broeke, Thijs J H Vlugt, Othonas A Moultos
Solubilities and Transport Properties of CO 2 , Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate. The journal of physical chemistry. B 126 (19) (2022)
Andrzej Sławek, Gabriela Jajko, Karolina Ogorzały, David Dubbeldam, Thijs J H Vlugt, Wacław Makowski
The Influence of UiO-66 Metal-Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (29) (2022)
Parsa Habibi, Ahmadreza Rahbari, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J H Vlugt, Othonas A Moultos
A New Force Field for OH - for Computing Thermodynamic and Transport Properties of H 2 and O 2 in Aqueous NaOH and KOH Solutions. The journal of physical chemistry. B 126 (45) (2022)
Ahmadreza Rahbari, Remco Hartkamp, Othonas A Moultos, Albert Bos, Leo J P van den Broeke, Mahinder Ramdin, David Dubbeldam, Alexey V Lyulin, Thijs J H Vlugt
Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics. The journal of physical chemistry. C, Nanomaterials and interfaces 126 (18) (2022)
J-M Simon, Peter Krüger, Sondre Kvalvåg Schnell, Thijs J H Vlugt, Signe Kjelstrup, Dick Bedeaux
Kirkwood-Buff integrals: From fluctuations in finite volumes to the thermodynamic limit. The Journal of chemical physics 157 (13) (2022)
Vera Boor, Jeannine E B M Frijns, Elena Pérez-Gallent, Erwin Giling, Antero T Laitinen, Earl L V Goetheer, Leo J P van den Broeke, Ruud Kortlever, Wiebren de Jong, Othonas A Moultos, Thijs J H Vlugt, Mahinder Ramdin
Electrochemical Reduction of CO 2 to Oxalic Acid: Experiments, Process Modeling, and Economics. Industrial & engineering chemistry research 61 (40) (2022)
Andrew R T Morrison, Mahinder Ramdin, Leo J P van der Broeke, Wiebren de Jong, Thijs J H Vlugt, Ruud Kortlever
Surface Coverage as an Important Parameter for Predicting Selectivity Trends in Electrochemical CO 2 Reduction. The journal of physical chemistry. C, Nanomaterials and interfaces 126 (29) (2022)
Dominika O Wasik, H Mert Polat, Mahinder Ramdin, Othonas A Moultos, Sofía Calero, Thijs J H Vlugt
Solubility of CO 2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study. The journal of physical chemistry. C, Nanomaterials and interfaces 126 (45) (2022)
Alper Tunga Celebi, Noura Dawass, Othonas A Moultos, Thijs J H Vlugt
How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory. The Journal of chemical physics 154 (18) (2021)
Koen Heijmans, Ionut C Tranca, Ming-Wen Chang, Thijs J H Vlugt, Silvia V Gaastra-Nedea, David M J Smeulders
Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl 2 . ACS omega 6 (48) (2021)
Vivek Sinha, D Sun, Evert Jan Meijer, Thijs J H Vlugt, Anja Bieberle-Hütter
A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface. Faraday discussions 229 (2021)
Ahmadreza Rahbari, Julio C Garcia-Navarro, Mahinder Ramdin, Leo J P van den Broeke, Othonas A Moultos, David Dubbeldam, Thijs J H Vlugt
Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen. Journal of chemical and engineering data 66 (5) (2021)
Parsa Habibi, Thijs J H Vlugt, Poulumi Dey, Othonas A Moultos
Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide. ACS applied materials & interfaces 13 (36) (2021)
H Mert Polat, Hirad S Salehi, Remco Hens, Dominika O Wasik, Ahmadreza Rahbari, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Sofía Calero, David Dubbeldam, Othonas A Moultos, Thijs J H Vlugt
New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves. Journal of chemical information and modeling 61 (8) (2021)
Antero T Laitinen, Vyomesh M Parsana, Olli Jauhiainen, Marco Huotari, Leo J P van den Broeke, Wiebren de Jong, Thijs J H Vlugt, Mahinder Ramdin
Liquid-Liquid Extraction of Formic Acid with 2-Methyltetrahydrofuran: Experiments, Process Modeling, and Economics. Industrial & engineering chemistry research 60 (15) (2021)
Hirad S Salehi, Othonas A Moultos, Thijs J H Vlugt
Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water. The journal of physical chemistry. B 125 (44) (2021)
Máté Erdős, Daan F Geerdink, Ana Martin-Calvo, Evgeny A Pidko, Leo J P van den Broeke, Sofía Calero, Thijs J H Vlugt, Othonas A Moultos
In Silico Screening of Zeolites for High-Pressure Hydrogen Drying. ACS applied materials & interfaces 13 (7) (2021)
Mahinder Ramdin, Bert De Mot, Andrew R T Morrison, Tom Breugelmans, Leo J P van den Broeke, J P Martin Trusler, Ruud Kortlever, Wiebren de Jong, Othonas A Moultos, Penny Xiao, Paul A Webley, Thijs J H Vlugt
Electroreduction of CO 2 /CO to C 2 Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis. Industrial & engineering chemistry research 60 (49) (2021)
Máté Erdős, Remco Hartkamp, Thijs J H Vlugt, Othonas A Moultos
Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin. The journal of physical chemistry. B 124 (7) (2020)
Remco Hens, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Noura Dawass, Máté Erdős, Ali Poursaeidesfahani, Hirad S Salehi, Alper T Celebi, Mahinder Ramdin, Othonas A Moultos, David Dubbeldam, Thijs J H Vlugt
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method. Journal of chemical information and modeling 60 (6) (2020)
Koen Heijmans, Ionut C Tranca, David M J Smeulders, Thijs J H Vlugt, Silvia V Gaastra-Nedea
Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO2 and H2O. Journal of chemical theory and computation 17 (1) (2020)
Seyed Hossein Jamali, Andre Bardow, Thijs J H Vlugt, Othonas A Moultos
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation. Journal of chemical theory and computation 16 (6) (2020)
Pinqiang Cao, Fulong Ning, Jianyang Wu, Boxiao Cao, Tianshu Li, Henrik Andersen Sveinsson, Zhichao Liu, Thijs J H Vlugt, Masayuki Hyodo
Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice. ACS applied materials & interfaces 12 (12) (2020)
Ahmadreza Rahbari, Remco Hens, Othonas A Moultos, David Dubbeldam, Thijs J H Vlugt
Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of chemical theory and computation 16 (3) (2020)
Alper Tunga Celebi, Thijs J H Vlugt, Othonas A Moultos
Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations. The journal of physical chemistry. B 123 (51) (2019)
Seyed Hossein Jamali, Ludger Wolff, Tim M Becker, Mariëtte de Groen, Mahinder Ramdin, Remco Hartkamp, Andre Bardow, Thijs J H Vlugt, Othonas A Moultos
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS. Journal of chemical information and modeling 59 (4) (2019)
Seyed Hossein Jamali, Ludger Wolff, Tim M Becker, Andre Bardow, Thijs J H Vlugt, Othonas A Moultos
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics. Journal of chemical theory and computation 14 (5) (2018)
Máté Erdős, Martijn F de Lange, Freek Kapteijn, Othonas A Moultos, Thijs J H Vlugt
In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers. ACS applied materials & interfaces 10 (32) (2018)
Azahara Luna-Triguero, Jose Manuel Vicent-Luna, Ali Poursaeidesfahani, Thijs J H Vlugt, R Sánchez-de-Armas, Paula Gómez-Álvarez, Sofía Calero
Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites. ACS applied materials & interfaces 10 (19) (2018)
Seyed Hossein Jamali, Thijs van Westen, Othonas A Moultos, Thijs J H Vlugt
Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics. Journal of chemical theory and computation 14 (12) (2018)
Seyed Hossein Jamali, Remco Hartkamp, Christos Bardas, Jakob Söhl, Thijs J H Vlugt, Othonas A Moultos
Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics. Journal of chemical theory and computation 14 (11) (2018)
Magnus H Waage, Thijs J H Vlugt, Signe Kjelstrup
Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations. The journal of physical chemistry. B 121 (30) (2017)
Ariana Torres-Knoop, Ali Poursaeidesfahani, Thijs J H Vlugt, David Dubbeldam
Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions. Journal of chemical theory and computation 13 (7) (2017)
Seyed Hossein Jamali, Mahinder Ramdin, Tim M Becker, Shwet Kumar Rinwa, Wim Buijs, Thijs J H Vlugt
Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations. The journal of physical chemistry. B 121 (35) (2017)
Ali Poursaeidesfahani, Remco Hens, Ahmadreza Rahbari, Mahinder Ramdin, David Dubbeldam, Thijs J H Vlugt
Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble. Journal of chemical theory and computation 13 (9) (2017)