Dynamical nonlinear optical systems: a multiscale theoretical chemistry investigation

Beaujean, Pierre (PI)
Champagne, Benoit (Supervisor)

Unit of theoretical and structural physico-chemistry

Project: PHD

Status	Finished
Effective start/end date	1/09/15 → 1/09/21

4 Article
1 Poster
1 Review article

Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems
Löffelsender, S., Beaujean, P. & de Wergifosse, M., 1 Jan 2024, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 14, 1, e1695.
Research output: Contribution to journal › Review article › peer-review

Open Access
File
14 Downloads (Pure)
All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
Beaujean, P., Champagne, B., Grimme, S. & de Wergifosse, M., 7 Oct 2021, In: The Journal of Physical Chemistry Letters. 12, 39, p. 9684-9690 7 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
107 Downloads (Pure)
Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule
Beaujean, P. & Champagne, B., 14 Aug 2019, In: The Journal of chemical physics. 151, 6, 11 p., 064303.
Research output: Contribution to journal › Article › peer-review

File
46 Downloads (Pure)

1 Finished

consortium des équipements de calcul intensif
Champagne, B. (CoI)
1/01/11 → 31/12/22
Project: Research

7 Oral presentation
3 Participation in conference
3 Participation in workshop, seminar, course

Ruthenium Complexes as a Test System to Unravel the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches
Beaujean, P. (Speaker)
28 Aug 2023
Activity: Talk or presentation types › Oral presentation
Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex Systems
Beaujean, P. (Speaker)
2 Jun 2022
Activity: Talk or presentation types › Oral presentation
Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses
BEAUJEAN, P. (Speaker)
1 Sept 2019 → 5 Sept 2019
Activity: Talk or presentation types › Oral presentation

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

Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex Systems
Beaujean, P. (Author)CHAMPAGNE, B. (Supervisor), DEPARIS, O. (President), DE WERGIFOSSE, M. (Jury), Liegeois, V. (Jury), Vercauteren, D. (Jury), Castet, F. (Jury) & Sanguinet, L. (Jury), 7 Oct 2021
Student thesis: Doc types › Doctor of Sciences

File