Ghent University Academic Bibliography

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Application of classical density functional theory for diffusion of gases confined in nanoporous materials

Vic De Ridder (UGent) and Louis Vanduyfhuys (UGent)

(2027) FLUID PHASE EQUILIBRIA. 611.
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- Journal Article
- A1
- open access
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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ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Juul De Vos, Sander Borgmans (UGent) , Pascal Van Der Voort (UGent) , Sven Rogge (UGent) and Veronique Van Speybroeck (UGent)

(2023) JOURNAL OF MATERIALS CHEMISTRY A. 11(14). p.7468-7487
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Classical force field parameters for InP and InAs quantum dots with various surface passivations

Kim Corinna Dümbgen, Roberta Pascazio, Bas van Beek, Zeger Hens (UGent) and Ivan Infante

(2023) JOURNAL OF PHYSICAL CHEMISTRY A. 127(15). p.3427-3436
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Steven Vandenbrande (UGent) , Toon Verstraelen (UGent) , Juan José Gutiérrez Sevillano (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF PHYSICAL CHEMISTRY C. 121(45). p.25309-25322
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Quantitative first-principles kinetic modeling of the aza-Michael addition to acrylates in polar aprotic solvents

Gilles Desmet (UGent) , Dagmar D'hooge (UGent) , Pinar Sinem Omurtag, Pieter Espeel (UGent) , Guy Marin (UGent) , Filip Du Prez (UGent) and Marie-Françoise Reyniers (UGent)

(2016) JOURNAL OF ORGANIC CHEMISTRY. 81(24). p.12291-12302

Academic Bibliography

Application of classical density functional theory for diffusion of gases confined in nanoporous materials

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

ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Classical force field parameters for InP and InAs quantum dots with various surface passivations

Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Quantitative first-principles kinetic modeling of the aza-Michael addition to acrylates in polar aprotic solvents

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