Ghent University Academic Bibliography

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Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications

Ruben Goeminne (UGent) and Veronique Van Speybroeck (UGent)

(2025) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 147(4). p.3615-3630
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Fuzzy band structure of quantum dots by Bloch orbital expansion : unconventional insights into geometric-electronic structure relations

Zeger Hens (UGent) , Jordi Llusar and Ivan Infante

(2025) ACS NANO. 19(8). p.8227-8237
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Machine Learning in nanoarchitectonics

Bogdan Parakhonskiy (UGent) , Junnan Song (UGent) and Andre Skirtach (UGent)

(2025) ADVANCES IN COLLOID AND INTERFACE SCIENCE. 343.
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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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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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The tale of HORTON : lessons learned in a decade of scientific software development

Matthew Chan, Toon Verstraelen (UGent) , Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar Zadeh (UGent) and Paul W. Ayers

(2024) JOURNAL OF CHEMICAL PHYSICS. 160(16).
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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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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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On the prediction of spectroscopic fingerprints of Co2+ complexes relevant for the ZIF nucleation process

Liesbeth De Bruecker, Matthias Filez (UGent) and Veronique Van Speybroeck (UGent)

(2023) INORGANIC CHEMISTRY. 62(40). p.16304-16322

Academic Bibliography

Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications

Fuzzy band structure of quantum dots by Bloch orbital expansion : unconventional insights into geometric-electronic structure relations

Machine Learning in nanoarchitectonics

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

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

The tale of HORTON : lessons learned in a decade of scientific software development

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

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

Molecular views on Fischer–Tropsch synthesis

On the prediction of spectroscopic fingerprints of Co2+ complexes relevant for the ZIF nucleation process

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