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Thijs J. H. Vlugt

Delft University of Technology

Stevinweg 1

Stevinweg 1

Delft, 2628 CN

Netherlands

  • Delft University of Technology

SCHOLARLY PAPERS

6

DOWNLOADS

262

TOTAL CITATIONS

1

Scholarly Papers (6)

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1.

Hydrogen Dissociation in Li-Decorated 2d Boron Hydride And Borophene: An Ab-Initio Study

Number of pages: 27 Posted: 27 May 2022
Parsa Habibi, Tijin H. G. Saji, Thijs J. H. Vlugt, Othonas A. Moultos and Poulumi Dey
Delft University of Technology, Delft University of Technology, Delft University of Technology, Delft University of Technology and Delft University of Technology
Downloads 74 (844,901)

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Hydrogen storage, 2D Boron Hydride, Chemisorption, Hydrogen Binding Energy, Density functional theory, Metal Decoration

2.

The Paramount Synergy between Multi-Scale Thermodynamics to Describe the Singular Behaviour of Fast Reacting Binary Mixtures in Vapour-Liquid Equilibrium

Number of pages: 38 Posted: 12 Dec 2023
Silvia Lasala, Konstantin Samukov, Mert Polat, Véronique Lachet, Olivier Herbinet, Romain Privat, Jean-Noel Jaubert, Othonas A. Moultos, Kevin De Ras and Thijs J. H. Vlugt
University of Lorraine - Laboratoire Réactions et Génie des Procédés, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, University of Lorraine - Laboratoire Réactions et Génie des Procédés, University of Lorraine - Laboratoire Réactions et Génie des Procédés, University of Lorraine - Laboratoire Réactions et Génie des Procédés, Delft University of Technology, affiliation not provided to SSRN and Delft University of Technology
Downloads 55 (1,020,567)
Citation 1

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Reactive mixtures, vapour-liquid equilibrium, Monte Carlo simulations, Quantum Mechanics simulations, equations of state.

3.

Synthesis of Formic Acid from Carbon Dioxide by Hydrogenation Using Metal-Organic Frameworks: A Molecular Simulation Study

Number of pages: 46 Posted: 22 Feb 2023
Dominika O. Wasik, Ana Martin-Calvo, Juan José Gutiérrez-Sevillano, David Dubbeldam, Thijs J. H. Vlugt and Sofia Calero
Eindhoven University of Technology (TUE), affiliation not provided to SSRN, Universidad Pablo de Olavide, University of Amsterdam, Delft University of Technology and Eindhoven University of Technology (TUE)
Downloads 54 (1,020,567)

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formic acid, CO2 hydrogenation, Metal-organic frameworks, Confinement effect, Molecular simulations

4.

Kinetics of Zeolite-Catalyzed Heptane Hydroisomerization and Hydrocracking with Cbmc-Modeled Adsorption Terms: Zeolite Beta as a Large Pore Base Case

Number of pages: 41 Posted: 02 Aug 2022
Umang Agarwal, Marcello Rigutto, Erik Zuidema, A.P.J. Jansen, Ali Poursaeidesfahani, Shrinjay Sharma, David Dubbeldam and Thijs J. H. Vlugt
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Delft University of Technology, Delft University of Technology, University of Amsterdam and Delft University of Technology
Downloads 42 (1,157,785)

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shape selectivity, zeolite catalysis, bifunctional catalysis, hydroisomerization, hydrocracking, molecular simulation

5.

The Impact of Metal Centers in the M-Mof-74 Series on Carbon Dioxide and Hydrogen Separation

Number of pages: 43 Posted: 02 Jan 2024
Dominika O. Wasik, José Manuel Vicent-Luna, Azahara Luna-Triguero, David Dubbeldam, Thijs J. H. Vlugt and Sofia Calero
Eindhoven University of Technology (TUE), Eindhoven University of Technology (TUE), Eindhoven University of Technology (TUE), University of Amsterdam, Delft University of Technology and Eindhoven University of Technology (TUE)
Downloads 31 (1,304,549)

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Monte Carlo, Molecular simulations, Metal-Organic frameworks, Adsorption, Force field

6.

Computational investigation of xylene isomers separationvia diffusion and adsorption in Metal-Organic Frameworks

Number of pages: 22 Posted: 13 May 2026
Mikhail Suyetin and Thijs J. H. Vlugt
The University of Manchester and Delft University of Technology
Downloads 6 (1,566,597)

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MOFs, xylene isomers, GCMC, MD, separation, permeability.