Theoretical study of the thermochromism of organic compounds in the crystalline solid state

Quertinmont, Jean (PI)
Champagne, Benoit (Supervisor)

Unit of theoretical and structural physico-chemistry

Project: PHD

Status	Active
Effective start/end date	1/01/16 → …

3 Article

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: Journal of Physical Chemistry C: Nanomaterials and interfaces. 122, 3, p. 1800-1808 9 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
35 Downloads (Pure)
Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State
Quertinmont, J., Leyssens, T., Wouters, J. & Champagne, B., 8 Mar 2018, In: Crystals. 8, 3, p. 1 - 8 8 p., 125.
Research output: Contribution to journal › Article › peer-review

Open Access
File
28 Downloads (Pure)
Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state
Quertinmont, J., Carletta, A., Tumanov, N. A., Leyssens, T., Wouters, J. & Champagne, B., 21 Mar 2017, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 121, 12, p. 6898-6908 11 p.
Research output: Contribution to journal › Article › peer-review

Open Access

2 Finished

ARC 15/20-068: Improving the Photochromism and Thermochromism in the Solid State by Co-crystallization : an Integrated Physico-chemical Approach
Champagne, B. (PI), Wouters, J. (PI) & Leyssens, T. (PI)
1/09/15 → 31/12/20
Project: Research
consortium des équipements de calcul intensif
Champagne, B. (CoI)
1/01/11 → 31/12/22
Project: Research

2 Participation in conference
1 Oral presentation

Study of the effect of cocrystallization on a N-salicylideneaniline switch using a combination of periodic and embedded quantum theory methods.
Quertinmont, J. (Speaker)
23 Sept 2019 → 27 Sept 2019
Activity: Talk or presentation types › Oral presentation
FUNMAT2017
Quertinmont, J. (Speaker)
8 Nov 2017 → 10 Nov 2017
Activity: Participating in or organising an event types › Participation in conference
Chitel - 43rd Congress of Theoretical Chemists of Latin Expression
Quertinmont, J. (Speaker)
3 Jul 2017 → 7 Jul 2017
Activity: Participating in or organising an event types › Participation in conference

High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance Computing
Facility/equipment: Technological Platform