Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

Original language	French
Publication status	Published - 2018

Access to Document

• posterFinal published version, 326 KB

Research output

Research output per year 2018 2018 2018

• 1 Article

Research output per year

Research output per year

• 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

  • Chloromethane 100%

Projects

Projects per year 2015 2015 2018 2022

• 2 Finished

Projects per year

• CÉCI – Consortium of high performance computing centers

  CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.

  1/01/18 → 31/12/22

  Project: Research

  • Density Functional Theory 100%
  • Hyperpolarizability 68%
  • Structure 66%
  • Donor 64%
  • Optics 62%

• Dynamical nonlinear optical systems: a multiscale theoretical chemistry investigation

  Beaujean, P. & CHAMPAGNE, B.

  1/09/15 → 1/09/21

  Project: PHD

  • Second-Harmonic Generation 100%
  • Protein 100%
  • Atom 100%
  • Dimethyl Ether 100%
  • Chloromethane 100%

Equipment

• High Performance Computing Technology Platform

  Benoît Champagne (Manager)

  Technological Platform High Performance Computing

  Facility/equipment: Technological Platform

  • Hyperpolarizability 100%
  • Procedure 87%
  • Molecule 86%
  • Structure 69%
  • Density Functional Theory 67%

Activities

Activities per year 2018 2018 2018

• 2 Participation in conference

Activities per year

• NanoWal Day

  Orian Louant (Participant), Pierre Beaujean (Poster), Kornelia Pielak (Poster), Rajagopala Reddy Seelam (Contributor), Jean Quertinmont (Participant) & Conrard Giresse Tetsassi Feugmo (Participant)

  25 May 2018

  Activity: Participating in or organising an event types › Participation in conference

• Quantum Chemistry in Belgium

  Pierre Beaujean (Poster), Kornelia Pielak (Poster), Vincent Liégeois (Poster), Abel Idrice Adjieufack (Poster) & Benoît Champagne (Chairman)

  30 Jan 2018

  Activity: Participating in or organising an event types › Participation in conference

Student theses

• 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

  File

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Beaujean, P. (2018). Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules.

Beaujean, Pierre. / Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules.

@conference{175c3c832d804b0c916ed5b569095dda,

title = "Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules",

author = "Pierre Beaujean",

year = "2018",

language = "Fran{\c c}ais",

}

Beaujean, P 2018, 'Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules'.

Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules. / Beaujean, Pierre.
2018.

Research output: Contribution to conference › Poster

TY - CONF

T1 - Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

AU - Beaujean, Pierre

PY - 2018

Y1 - 2018

M3 - Poster

ER -

Beaujean P. Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules. 2018.