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 (UGent) , 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 (UGent) , 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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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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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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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

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

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

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

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