Ghent University Academic Bibliography

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols

Cassia Chiari, Patrick R. Batista, Renan V. Viesser, Leonardo A. Schenberg, Lucas C. Ducati, Bruno Linclau (UGent) and Cláudio F. Tormena

(2024) ORGANIC & BIOMOLECULAR CHEMISTRY. 22(13). p.2580-2595
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Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

John De Vos (UGent) , Benjamin Schröder and Guntram Rauhut

(2023) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. 302.
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- A2
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Towards the understanding of halogenation in peptide hydrogels : a quantum chemical approach

Tom Bettens, Valentin Lacanau, Ruben Van Lommel, Tess De Maeseneer, Wouter Vandeplassche, Jolien Bertouille, Joost Brancart, Thomas M. A. Barlow, Tatiana Woller, Niko Van den Brande, et al.

(2021) MATERIALS ADVANCES. 2(14). p.4792-4803
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Accurate computed spin-state energetics for Co(iii) complexes : implications for modelling homogeneous catalysis

Samuel Neale (UGent) , Dimitrios A. Pantazis and Stuart A. Macgregor

(2020) DALTON TRANSACTIONS. 49(19). p.6478-6487
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Reducing the lipophilicity of perfluoroalkyl groups by CF2-F/CF2-Me or CF3/CH3 exchange

Benjamin Jeffries, Zhong Wang, Jerome Graton, Simon D. Holland, Thomasin Brind, Ryan D. R. Greenwood, Jean-Yves Le Questel, James S. Scott, Elisabetta Chiarparin and Bruno Linclau (UGent)

(2018) JOURNAL OF MEDICINAL CHEMISTRY. 61(23). p.10602-10618
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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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The activity of indenylidene derivatives in olefin metathesis catalysts

Maria Voccia, Steven Nolan (UGent) , Luigi Cavallo and Albert Poater

(2018) BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY. 14. p.2956-2963
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Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Farnaz Heidar-Zadeh, Paul W Ayers, Toon Verstraelen (UGent) , Ivan Vinogradov, Esteban Vohringer-Martinez and Patrick Bultinck (UGent)

(2018) JOURNAL OF PHYSICAL CHEMISTRY A. 122(17). p.4219-4245
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Jelle Wieme, Michel Waroquier (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF COMPUTATIONAL CHEMISTRY. 39(16). p.999-1011
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NMR shieldings from density functional perturbation theory : GIPAW versus all-electron calculations

GA de Wijs, R Laskowski, P Blaha, Remco Havenith (UGent) , G Kresse and M Marsman

(2017) JOURNAL OF CHEMICAL PHYSICS. 146(6).

Academic Bibliography

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols

Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

Towards the understanding of halogenation in peptide hydrogels : a quantum chemical approach

Accurate computed spin-state energetics for Co(iii) complexes : implications for modelling homogeneous catalysis

Reducing the lipophilicity of perfluoroalkyl groups by CF2-F/CF2-Me or CF3/CH3 exchange

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

The activity of indenylidene derivatives in olefin metathesis catalysts

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

NMR shieldings from density functional perturbation theory : GIPAW versus all-electron calculations

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