Ghent University Academic Bibliography

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Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Veronique Van Speybroeck (UGent)

(2023) PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 381(2250).
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Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

Veronique Van Speybroeck (UGent) , Massimo Bocus (UGent) , Pieter Cnudde (UGent) and Louis Vanduyfhuys (UGent)

(2023) ACS CATALYSIS. 13(17). p.11455-11493
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The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling

Ana V. Cunha, Remco Havenith (UGent) , Jari van Gog, Freija De Vleeschouwer, Frank De Proft and Wouter Herrebout

(2023) MOLECULES. 28(2).
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Molecular views on Fischer–Tropsch synthesis

Konstantijn Rommens (UGent) and Mark Saeys (UGent)

(2023) CHEMICAL REVIEWS. 123(9). p.5798-5858
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Nanostructured materials and heterogeneous catalysis : a succinct review regarding DeNox catalysis

Dominique Bazin, Jelle Vekeman (UGent) , Qing Wang, Xavier Deraet, Frank De Proft, Hazar Guesmi and Frederik Tielens

(2022) COMPTES RENDUS CHIMIE. 25. p.237-244
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Quo vadis multiscale modeling in reaction engineering? A perspective

Gregor D. Wehinger, Matteo Ambrosetti, Raffaele Cheula, Zhao-Bin Ding, Martin Isoz, Bjarne Kreitz, Kevin Kuhlmann, Martin Kutscherauer, Kaustav Niyogi, Jeroen Poissonnier (UGent) , et al.

(2022) CHEMICAL ENGINEERING RESEARCH & DESIGN. 184. p.39-58
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A hybrid EM/QM framework based on the ADHIE-FDTD method for the modeling of nanowires

Pieter Decleer (UGent) and Dries Vande Ginste (UGent)

(2022) IEEE JOURNAL ON MULTISCALE AND MULTIPHYSICS COMPUTATIONAL TECHNIQUES. 7. p.236-251
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Constrained iterative Hirshfeld charges : a variational approach

Leila Pujal, Maximilian Van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Paul W. Ayers and Farnaz Heidar-Zadeh

(2022) JOURNAL OF CHEMICAL PHYSICS. 156(19).
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Microkinetic model validation for Fischer-Tropsch synthesis at methanation conditions based on steady state isotopic transient kinetic analysis

Jonas Van Belleghem, Jia Yang, Pieter Janssens (UGent) , Jeroen Poissonnier (UGent) , De Chen, Guy Marin (UGent) and Joris Thybaut (UGent)

(2022) JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY. 105. p.191-209
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A new framework for frequency-dependent polarizable force fields

YingXing Cheng (UGent) and Toon Verstraelen (UGent)

(2022) JOURNAL OF CHEMICAL PHYSICS. 157(12).

Academic Bibliography

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling

Molecular views on Fischer–Tropsch synthesis

Nanostructured materials and heterogeneous catalysis : a succinct review regarding DeNox catalysis

Quo vadis multiscale modeling in reaction engineering? A perspective

A hybrid EM/QM framework based on the ADHIE-FDTD method for the modeling of nanowires

Constrained iterative Hirshfeld charges : a variational approach

Microkinetic model validation for Fischer-Tropsch synthesis at methanation conditions based on steady state isotopic transient kinetic analysis

A new framework for frequency-dependent polarizable force fields

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