Quantum Chemical Investigations of the Organic and Organometallic Crystalline Solid State – Design of Materials with Outstanding Electronic, Electrical, Optical, and Electro-Optical Properties

Mairesse, François (PI)
Champagne, Benoit (Supervisor)

Project: PHD

Status	Active
Effective start/end date	1/10/20 → 1/10/26

Attachment to an Research Institute in UNAMUR

NISM

4 Poster
2 Article

Simple scaling of the empirical London dispersion corrections in DFT geometry optimizations of prototypical nonlinear optical crystals
Mairesse, F. & Champagne, B., 2024, In: International Journal of Quantum Chemistry. 124, 1, e27275.
Research output: Contribution to journal › Article › peer-review
First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals
Mairesse, F., Maschio, L. & Champagne, B., 14 Feb 2023, In: The Journal of chemical physics. 158, 6, p. 064707 14 p., 064707.
Research output: Contribution to journal › Article › peer-review

Open Access
File
83 Downloads (Pure)
Computational parameters determination for evaluating the second-order nonlinear optical susceptibilities 𝝌^((𝟐)) of molecular organic as well as inorganic crystals
Mairesse, F. & Champagne, B. (Supervisor), 2022, (Unpublished).
Research output: Contribution to conference › Poster

1 Finished

CÉCI – Consortium of high performance computing centers
CHAMPAGNE, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)
1/01/18 → 31/12/22
Project: Research

4 Oral presentation
1 Participation in conference

Second Harmonic Generation with Cellulose Nanocrystals
Mairesse, F. (Speaker)
28 Jan 2025
Activity: Talk or presentation types › Oral presentation
First Principles Evaluation of the Second Harmonic Generation Response χ^((2)) of Reference Organic and Inorganic Crystals
Mairesse, F. (Speaker) & Champagne, B. (Speaker)
22 May 2023
Activity: Talk or presentation types › Oral presentation
Time-Dependent Density Functional Theory - Framework and NLO application
Mairesse, F. (Speaker)
28 May 2023 → 1 Jun 2023
Activity: Talk or presentation types › Oral presentation

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