Unit of theoretical and structural physico-chemistry

  • 5000

    Belgium

Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

Molecules Chemical Compounds
molecules Physics & Astronomy
Derivatives Chemical Compounds
Density functional theory Chemical Compounds
density functional theory Physics & Astronomy
Optical properties Chemical Compounds
electronics Physics & Astronomy
Crystal structure Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 1971 2022

Research Output 1975 2018

Assessing the Structure of Octastate Molecular Switches Using 1H NMR Density Functional Theory Calculations

Hadj Mohamed, S., Quertinmont, J., Delbaere, S., Sanguinet, L. & Champagne, B. 25 Jan 2018 In : The Journal of Physical Chemistry C. 122, 3, p. 1800-1808 9 p.

Research output: Research - peer-reviewArticle

switches
density functional theory
nuclear magnetic resonance
protons
Density functional theory
Open Access
File
Excited states
Molecules
Geometry
geometry
electronics

Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals

Tumanova, N., Tumanov, N., Robeyns, K., Fischer, F., Fusaro, L., Morelle, F., Ban, V., Hautier, G., Filinchuk, Y., Wouters, J., Leyssens, T. & Emmerling, F. 4 Jan 2018 In : Crystal Growth & Design. 18, 2, p. 954-961 8 p.

Research output: Research - peer-reviewArticle

Activities 1987 2018

Press / Media

Graduation: 4:30 p.m. May 31 at Toyota Center in...

Jean-Marie Andre

31/05/13

1 item of media coverage

Press / Media: Expert Comment

Hanford High School Class of 2013

Jean-Marie Andre

29/05/13

1 item of media coverage

Press / Media: Expert Comment

Broadening TDO's base

Eduard Dolusic, Raphaël Frederick, Bernard Masereel & Johan Wouters

23/02/12

1 item of media coverage

Press / Media: Expert Comment

Student theses

Analyse et modélisation de nouveaux inhibiteurs non nucléosidiques de la transcriptase inverse du virus de l'immunodéficience humaine de type 1 (VIH-1)

Author: Boland, S., 27 Feb 2004

Supervisor: Durant, F. (Supervisor), Andre, J. (Jury), Hevesi, L. (Jury), Wouters, J. (Jury) & Burny, A. (Jury)

Student thesis: Doc typesDoctor of Sciences

File

Apport de la chimie calculatoire à la modélisation de diagrammes de phases.

Author: Fontaine, M., 2003

Supervisor: Andre, J. (Supervisor), Perpete, É. (Jury), Sporken, R. (Jury), ADJIMAN, C. (Jury) & Charlot, M. (Jury)

Student thesis: Doc typesDoctor of Sciences

Caractérisation structurale de la 5-lipoxygénase humaine et de son inhibition: support à la conception rationnelle d'inhibiteurs mixtes 5-LOX-COX-2

Author: Charlier, C., 15 Feb 2006

Supervisor: Wouters, J. (Supervisor), Durant, F. (Co-Supervisor), Dogne, J. (Jury), Vercauteren, D. (Jury), Hennichart, J. (Jury) & Moureau, F. (Jury)

Student thesis: Doc typesDoctor of Sciences

File