Ghent University Academic Bibliography

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Cyclopentene ring effects in cyanine dyes : a handle to fine-tune photophysical properties

Natalia P. Neme, Thomas L. C. Jansen and Remco Havenith (UGent)

(2024) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 26(7). p.6235-6241
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A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

Zeger Hens (UGent) and C. D. Delerue

(2024) JOURNAL OF CHEMICAL PHYSICS. 160(11).
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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Cato Pappijn, Ruben Van de Vijver (UGent) , Maarten Sabbe (UGent) , Marie-Françoise Reyniers (UGent) , Guy Marin (UGent) and Kevin Van Geem (UGent)

(2024) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 26(27). p.18763-18775
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Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Cato Pappijn, Ruben Van de Vijver (UGent) , Marie-Françoise Reyniers (UGent) , Maarten Sabbe (UGent) , Guy Marin (UGent) and Kevin Van Geem (UGent)

(2024) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 26(27). p.19021-19034
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Stimulated emission and lasing from bulk CdSe nanocrystals

Servet Ataberk Cayan (UGent) , Margarita Samoli (UGent) , Ivo Tanghe (UGent) , Chao-Yang Lin, Dobromil Respekta (UGent) , Justin M. Hodgkiss, Kai Chen, Zeger Hens (UGent) and Pieter Geiregat (UGent)

(2024) JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 15(38). p.9836-9843
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth Ravichandran (UGent) , Mahsa Najafi, Ruben Goeminne (UGent) , Joeri F. M. Denayer, Veronique Van Speybroeck (UGent) and Louis Vanduyfhuys (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(12). p.5225-5240
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Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks

Siebe Vanlommel (UGent) , Sander Borgmans (UGent) , C. Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort (UGent) , Eric Breynaert and Veronique Van Speybroeck (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(9). p.3823-3838
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Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent

Keshab K. Adhikary (UGent) , Francis Verpoort and Philippe Heynderickx (UGent)

(2024) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 26(4). p.3168-3183
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Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

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

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(22). p.9939-9953
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GBasis : a Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

Taewon David Kim, Leila Pujal, Michelle Richer, Maximilian van Zyl, Marco Martínez-González, Alireza Tehrani, Valerii Chuiko, Gabriela Sánchez-Diaz, Wesley Sanchez, William Adams, et al.

(2024) JOURNAL OF CHEMICAL PHYSICS. 161(4).

Academic Bibliography

Cyclopentene ring effects in cyanine dyes : a handle to fine-tune photophysical properties

A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Stimulated emission and lasing from bulk CdSe nanocrystals

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks

Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent

Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

GBasis : a Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

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