Ghent University Academic Bibliography

Show Sort by

Your filters: cql: keyword exact "density-functional theory" cql: author exact 001998384195 or (type exact bookEditor and editor exact 001998384195)

Add to list
- Journal Article
- A1
- open access
Constrained iterative Hirshfeld charges : a variational approach

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

(2022) JOURNAL OF CHEMICAL PHYSICS. 156(19).
Add to list
- Journal Article
- A1
- open access
A new framework for frequency-dependent polarizable force fields

YingXing Cheng (UGent) and Toon Verstraelen (UGent)

(2022) JOURNAL OF CHEMICAL PHYSICS. 157(12).
Add to list
- Journal Article
- A1
- open access
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines

Elias Van Den Broeck (UGent) , Bart Verbraeken (UGent) , Karen Dedecker, Pieter Cnudde (UGent) , Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Kristof Van Hecke (UGent) , Valentin-Victor Jerca (UGent) , Saron Catak (UGent) , Richard Hoogenboom (UGent) , et al.

(2020) MACROMOLECULES. 53(10). p.3832-3846
Add to list
- Journal Article
- A1
- open access
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
Add to list
- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?

Kurt Lejaeghere (UGent) , Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Veronique Van Speybroeck (UGent) and Stefaan Cottenier (UGent)

(2016) COMPUTATIONAL MATERIALS SCIENCE. 117. p.390-396
Add to list
The local response of global descriptors

Farnaz Heidar-Zadeh, Stijn Fias (UGent) , Esteban Vöhringer-Martinez, Toon Verstraelen (UGent) and Paul W Ayers

(2016) THEORETICAL CHEMISTRY ACCOUNTS. 136(1).
Add to list
eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

Md Mahbubul Islam, Grigory Kolesov, Toon Verstraelen (UGent) , Efthimios Kaxiras and Adri CT van Duin

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(8). p.3463-3472
Add to list
- Journal Article
- A1
- open access
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
Add to list
Direct computation of parameters for accurate polarizable force fields

Toon Verstraelen (UGent) , Steven Vandenbrande (UGent) and Paul W Ayers

(2014) JOURNAL OF CHEMICAL PHYSICS. 141(19).
Add to list
Critical analysis of the accuracy of models predicting or extracting liquid structure information

Marc Van Houteghem (UGent) , An Ghysels (UGent) , Toon Verstraelen (UGent) , Ward Poelmans (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) JOURNAL OF PHYSICAL CHEMISTRY B. 118(9). p.2451-2470

Academic Bibliography

Constrained iterative Hirshfeld charges : a variational approach

A new framework for frequency-dependent polarizable force fields

Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines

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

Is the error on first-principles volume predictions absolute or relative?

The local response of global descriptors

eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

Can the electronegativity equalization method predict spectroscopic properties?

Direct computation of parameters for accurate polarizable force fields

Critical analysis of the accuracy of models predicting or extracting liquid structure information

Contents

Support

Contact