Ghent University Academic Bibliography

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UV-curable biobased polyacrylates based on a multifunctional monomer derived from furfural

Jules Stouten, Danny Vanpoucke (UGent) , Guy Van Assche and Katrien V. Bernaerts

(2020) MACROMOLECULES. 53(4). p.1388-1404
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- Journal Article
- A1
Predicting partial atomic charges in siliceous zeolites

Jarod J. Wolffis, Danny Vanpoucke (UGent) , Amit Sharma, Keith V. Lawler and Paul M. Forster

(2019) MICROPOROUS AND MESOPOROUS MATERIALS. 277. p.184-196
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Farnaz Heidar Zadeh (UGent) , Paul W Ayers and Patrick Bultinck (UGent)

(2017) JOURNAL OF MOLECULAR MODELING. 23(12).
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Can the electronegativity equalization method predict spectroscopic properties?

Toon Verstraelen (UGent) and Patrick Bultinck (UGent)

(2015) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. 136. p.76-80
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A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

Patrick Bultinck (UGent) , Dylan Jayatilaka and Carlos Cardenas

(2015) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1053. p.106-111
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Tailoring metal-organic frameworks for adsorption applications

Danny Vanpoucke (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , An Ghysels (UGent) , Kurt Lejaeghere (UGent) and Veronique Van Speybroeck (UGent)

(2014) E-MRS spring meeting, Abstracts.
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications

Danny Vanpoucke (UGent) , Stefaan Cottenier (UGent) , Toon Verstraelen (UGent) , Veronique Van Speybroeck (UGent) , Sofie Van Damme (UGent) , Patrick Bultinck (UGent) and Isabel Van Driessche (UGent)

(2014) Quantum Chemistry in Belgium, Abstracts.
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Extending Hirshfeld-I to bulk and periodic materials

Danny Vanpoucke (UGent) , Patrick Bultinck (UGent) and Isabel Van Driessche (UGent)

(2013) JOURNAL OF COMPUTATIONAL CHEMISTRY. 34(5). p.405-417
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Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''

Danny Vanpoucke (UGent) , Isabel Van Driessche (UGent) and Patrick Bultinck (UGent)

(2013) JOURNAL OF COMPUTATIONAL CHEMISTRY. 34(5). p.422-427
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- Miscellaneous
Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5

Danny Vanpoucke (UGent)

(2013) JOURNAL OF COMPUTATIONAL CHEMISTRY. 34(5). p.i-ii
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- C3
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Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications

Danny Vanpoucke (UGent) , Sofie Van Damme (UGent) , Stefaan Cottenier (UGent) , Patrick Bultinck (UGent) , Isabel Van Driessche (UGent) and Veronique Van Speybroeck (UGent)

(2013) BPS annual meeting abstracts. p.CMN4-CMN4
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- C3
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Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Danny Vanpoucke (UGent) , Stefaan Cottenier (UGent) , Veronique Van Speybroeck (UGent) , Sofie Van Damme (UGent) , Patrick Bultinck (UGent) and Isabel Van Driessche (UGent)

(2013) meeting abstract 15th International Conference on Density Functional Theory and its Applications.
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Danny Vanpoucke (UGent) , Shyam Prosad Biswas (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Sarah Couck, Karen Leus (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Joeri Denayer, et al.

(2013) Annual Scientific Meeting IAP P7/05 FS2, Abstracts. p.102-102
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Chemistry in solids: extending the Hirshfeld-I method

Danny Vanpoucke (UGent) , Patrick Bultinck (UGent) and Isabel Van Driessche (UGent)

(2012) Quantum Chemistry in Belgium, tenth edition, Abstracts.
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- PhD Thesis
- open access
Investigation of tunable buffer layers for coated superconductors : from solid state physics to quantum chemistry

Danny Vanpoucke (UGent)

(2012)

Academic Bibliography

UV-curable biobased polyacrylates based on a multifunctional monomer derived from furfural

Predicting partial atomic charges in siliceous zeolites

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Can the electronegativity equalization method predict spectroscopic properties?

A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

Tailoring metal-organic frameworks for adsorption applications

Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications

Extending Hirshfeld-I to bulk and periodic materials

Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''

Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5

Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications

Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Chemistry in solids: extending the Hirshfeld-I method

Investigation of tunable buffer layers for coated superconductors : from solid state physics to quantum chemistry

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