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

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
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48 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
13 Downloads (Pure)
Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules
Beaujean, P. & Champagne, B., 1 Apr 2018, In: Theor. Chem. Acc.. 137, 4, 11 p., 50.
Research output: Contribution to journal › Article › peer-review

1 Finished

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

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

Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses
PIERRE BEAUJEAN (Speaker)
1 Sept 2019 → 5 Sept 2019
Activity: Talk or presentation types › Oral presentation
EDT Chim doctoral school day
Pierre Beaujean (Poster) & Jean Quertinmont (Participant)
23 May 2019
Activity: Participating in or organising an event types › Participation in conference
Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules
Pierre Beaujean (Speaker)
23 May 2018
Activity: Talk or presentation types › Oral presentation

High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance Computing
Facility/equipment: Technological Platform

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

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