Ghent University Academic Bibliography

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A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes

Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Maximowitsch Komissarov, Thomas Nevolianis, Wassja A. Kopp, Toon Verstraelen (UGent) and Kai Leonhard

(2023) CHEMPHYSCHEM. 24(7).
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A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development

Leonid Maximowitsch Komissarov, Lukas Krep, Felix Schmalz, Wassja A. Kopp, Kai Leonhard and Toon Verstraelen (UGent)

(2023) CHEMPHYSCHEM. 24(8).
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Synergistic effects in the activity of nano‐transition‐metal clusters Pt12M (M=Ir, Ru or Rh) for NO dissociation

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

(2022) CHEMPHYSCHEM. 23(21).
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Efficient computation of geometries for gold complexes

Isaac F. Leach, Leonardo Belpassi, Paola Belanzoni, Remco Havenith (UGent) and Johannes E. M. N. Klein

(2021) CHEMPHYSCHEM. 22(12). p.1262-1268
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Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study

Liesbeth De Bruecker (UGent) , Jonas Everaert (UGent) , Pascal Van Der Voort (UGent) , Christian Stevens (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2020) CHEMPHYSCHEM. 21(22). p.2489-2505
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Modeling the interaction of carbon monoxide with flexible graphene : from coupled cluster calculations to molecular-dynamics simulations

Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman (UGent) , Inmaculada G. Cuesta, José Sánchez-Marín and Alfredo Sánchez de Merás

(2018) CHEMPHYSCHEM. 19(6). p.774-783
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Tuning the properties of periodic mesoporous organosilica films for low-k application by Gemini surfactants

Murad Redzheb (UGent) , Oguzhan Orkut Okudur, Sigrid Bernstorff, Krunoslav Juraic, Pascal Van Der Voort (UGent) and Silvia Armini

(2018) CHEMPHYSCHEM. 19(18). p.2295-2298
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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara Caratelli, Julianna Hajek (UGent) , Sven Rogge (UGent) , Steven Vandenbrande (UGent) , Evert Jan Meijer, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) CHEMPHYSCHEM. 19(4). p.420-429
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PMO-immobilized Au-I-NHC complexes : heterogeneous catalysts for sustainable processes

Els De Canck (UGent) , Fady Nahra (UGent) , Kevin Bevernaege (UGent) , Sofie Vanden Broeck, Judith Ouwehand, Diederick Maes (UGent) , Steven Nolan (UGent) and Pascal Van Der Voort (UGent)

(2018) CHEMPHYSCHEM. 19(4). p.430-436
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Understanding brønsted-acid catalyzed monomolecular reactions of Alkanes in Zeolite Pores by combining insights from experiment and theory

Jeroen Van der Mynsbrugge (UGent) , Amber Janda, Li-Chiang Lin, Veronique Van Speybroeck (UGent) , Martin Head-Gordon and Alexis T. Bell

(2018) CHEMPHYSCHEM. 19(4). p.341-358

Academic Bibliography

A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes

A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development

Synergistic effects in the activity of nano‐transition‐metal clusters Pt12M (M=Ir, Ru or Rh) for NO dissociation

Efficient computation of geometries for gold complexes

Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study

Modeling the interaction of carbon monoxide with flexible graphene : from coupled cluster calculations to molecular-dynamics simulations

Tuning the properties of periodic mesoporous organosilica films for low-k application by Gemini surfactants

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

PMO-immobilized Au-I-NHC complexes : heterogeneous catalysts for sustainable processes

Understanding brønsted-acid catalyzed monomolecular reactions of Alkanes in Zeolite Pores by combining insights from experiment and theory

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