Unit of theoretical and structural physico-chemistry

Activities

Activities per year 1987 2007 2009 2010 2011 2012 2013 2014 2015 2016 2018 2019 2022 2024 2025

• 417 Participation in conference
• 78 Participation in workshop, seminar, course
• 75 External Thesis
• 73 Participation to a Symposium, a study Day
• 231 More
  • 57 Oral presentation
  • 49 Publication peer-review
  • 45 Invited talk
  • 34 Research/Teaching in a external institution
  • 11 Visiting an external academic institution
  • 8 Membership of council
  • 6 Editorial activity
  • 6 Hosting a researcher
  • 6 Membership of committee
  • 4 Examination
  • 2 Membership of board
  • 1 Jury
  • 1 Hosting an academic visitor
  • 1 Other

Activities per year

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• 12th International Conference on Advanced Vibrational Spectroscopy (ICAVS12)

  Liegeois, V. (Contributor)

  27 Aug 2023 → 1 Sept 2023

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

• Predicting the Second-Order Nonlinear Optical Responses of Organic Materials in Complex Environments: The Role of Dynamics

  Champagne, B. (Invited speaker)

  27 Aug 2023 → 31 Aug 2023

  Activity: Talk or presentation types › Invited talk

• La Chimie Théorique. Qu’est-ce?

  Champagne, B. (Speaker)

  24 Aug 2023

  Activity: Talk or presentation types › Invited talk

• 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

• Computational implementation of the hyper-Rayleigh scattering optical activity: theory, symmetry considerations and quantum chemistry applications

  Bonvicini, A. (Invited speaker)

  18 Jul 2023 → 21 Jul 2023

  Activity: Talk or presentation types › Invited talk

• Jury de thèse intitulée “Investigation of the Complex Interplay between Excited States and the Resulting Emission Mechanisms in Organic Donor-Acceptor Chromophores" de Simon PAREDIS de Université de Hasselt

  Champagne, B. (Jury Member)

  6 Jun 2023

  Activity: Examinations › External Thesis

• Jury de thèse intitulée “Phosphatriptycenes: from quantum chemical investigations to applications in main group and frustrated Lewis pair chemistry" de Damien MAHAUT

  Champagne, B. (Co-Supervisor)

  22 Jun 2023

  Activity: Examinations › External Thesis

• 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

• Implicit solvation models for NLO properties: from Onsager to PCM and SMD

  Beaujean, P. (Speaker)

  31 May 2023

  Activity: Talk or presentation types › Oral presentation

• Walk of a theoretical chemist in the field of nonlinear optics

  Champagne, B. (Invited speaker)

  22 May 2023

  Activity: Talk or presentation types › Invited talk

• From Rayleigh-Schrödinger perturbation theory to the sum-over-state methods - calculating the molecular hyperpolarizabilities

  Champagne, B. (Invited speaker)

  28 May 2023 → 1 Jun 2023

  Activity: Talk or presentation types › Invited talk

• A journey in the field of organic light-emitting molecules. Design and quantum chemistry calculations within a multidisciplinary approach

  Champagne, B. (Invited speaker)

  4 Apr 2023

  Activity: Talk or presentation types › Invited talk

• Séminaire Résidentiel Interdisciplinaire 2023 de la Faculté des Sciences : le partage d'informations

  Leherte, L. (Organiser)

  3 Apr 2023 → 4 Apr 2023

  Activity: Participating in or organising an event types › Participation in workshop, seminar, course

• International Journal of Molecular Sciences (Journal)

  Leherte, L. (Peer reviewer)

  14 Mar 2023

  Activity: Publication peer-review and editorial work types › Publication peer-review

• RSC Advances (Journal)

  Leherte, L. (Peer reviewer)

  24 Mar 2023

  Activity: Publication peer-review and editorial work types › Publication peer-review

• Jury de thèse intitulée "Elaboration de nouveaux interrupteurs moléculaires à base de benzazolo-oxazolidine pour le visible" de Augustin AYOUB de Université de Angers

  Champagne, B. (Jury Member)

  3 Mar 2023

  Activity: Examinations › External Thesis

• Current Issues in Molecular Biology (Journal)

  Leherte, L. (Peer reviewer)

  29 Mar 2023

  Activity: Publication peer-review and editorial work types › Publication peer-review

• Virtual Winter School on Computational Chemistry

  Leherte, L. (Participant)

  6 Feb 2023 → 10 Feb 2023

  Activity: Participating in or organising an event types › Participation to a Symposium, a study Day

• First Principles Evaluation of the Second Harmonic Generation Response of Reference Organic and Inorganic Crystals

  Mairesse, F. (Speaker), Maschio, L. (Speaker) & CHAMPAGNE, B. (Speaker)

  31 Jan 2023

  Activity: Talk or presentation types › Oral presentation

• Photochemical Relaxation Pathways of DABNA-1 and DiKTa Multiresonance TADF emitters

  Valverde, D. (Speaker)

  26 Jan 2023 → 28 Jan 2023

  Activity: Talk or presentation types › Oral presentation

• Antioxidants (Journal)

  Leherte, L. (Peer reviewer)

  6 Dec 2022

  Activity: Publication peer-review and editorial work types › Publication peer-review

• Jury de thèse intitulée "Inverse design on molecules in solar cells" de ChengCheng FAN de Universität des Saarlandes, Saarbrücken

  Champagne, B. (Jury Member)

  8 Dec 2022

  Activity: Examinations › External Thesis

• Multi-Scale Approaches for Analyzing the Nonlinear Optical Responses: from Molecular Crystals to Photo-Switchable Self-Assembled Monolayers

  Champagne, B. (Invited speaker)

  28 Nov 2022

  Activity: Talk or presentation types › Invited talk

• Hyper-Rayleigh scattering optical activity: a computational implementation

  Bonvicini, A. (Speaker)

  23 Nov 2022

  Activity: Talk or presentation types › Oral presentation

• Biomolecules (Journal)

  Leherte, L. (Peer reviewer)

  5 Oct 2022

  Activity: Publication peer-review and editorial work types › Publication peer-review

• 2022 SRC Scientific Day

  Leherte, L. (Participant)

  18 Oct 2022

  Activity: Participating in or organising an event types › Participation to a Symposium, a study Day

• Nanoscale (Journal)

  Leherte, L. (Peer reviewer)

  13 Oct 2022

  Activity: Publication peer-review and editorial work types › Publication peer-review

• Workshop JobTeaser "Engagez et accompagnez vos étudiants avec le Career Center"

  Leherte, L. (Participant)

  20 Oct 2022

  Activity: Participating in or organising an event types › Participation in workshop, seminar, course

• Unite d'appui a la recherche (Organisational unit)

  Leherte, L. (Member)

  1 Sept 2022 → …

  Activity: Membership types › Membership of board

• NISM Annual Meeting 2022

  Liegeois, V. (Organiser)

  6 Sept 2022

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

• 4th ISFMS—Biochemistry, Molecular Biology and Druggability of Proteins (ISFMS2022)

  Michaux, C. (Contributor)

  6 Sept 2022 → 9 Sept 2022

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

• 11e Journées de rencontre des Chercheurs d’Orientation Théorique Actifs en Wallonie (COTAW)

  Caudano, Y. (Speaker), Ballesteros Ferraz, L. (Contributor), Renard, B. (Contributor), Lambert, D. (Contributor), Dupont, C. (Contributor) & Noville, Y. (Contributor)

  15 Sept 2022 → 16 Sept 2022

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

• Supramolecular Drugs for Supramolecular Diseases

  Ramos, T. N. (Speaker)

  20 Sept 2022

  Activity: Talk or presentation types › Oral presentation

• Predicting and Interpreting Nonlinear Optical Responses Using Multi-Scale Approaches: Applications to Molecular Crystals and Photo-Switchable Self-Assembled Monolayers

  Champagne, B. (Invited speaker)

  23 Sept 2022

  Activity: Talk or presentation types › Invited talk

• Jury de thèse intitulée "Structural characterization of chiral molecules : tool development for molecular simulations of vibrational circular dichroism spectra" de Jessica BOWLES

  CHAMPAGNE, B. (Jury Member)

  28 Sept 2022

  Activity: Examinations › External Thesis

• Jury de thèse intitulée "Second Harmonic Generation of non-resonant Liquid : from the Molecular Response to the Experimental Measurement" de Guillaume LE BRETON

  CHAMPAGNE, B. (Jury Member)

  22 Sept 2022

  Activity: Examinations › External Thesis

• Sustainable agriculture: biostimulants & biopesticides

  Michaux, C. (Contributor)

  20 Sept 2022 → 22 Sept 2022

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

• NISM Annual Meeting 2022

  Yesudas, F. (Contributor), Michaux, C. (Contributor) & Cecchet, F. (Contributor)

  6 Sept 2022

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

• 19th International Conference on Density Functional Theory and its Applications (DFT 2022)

  Liegeois, V. (Participant)

  28 Aug 2022 → 2 Sept 2022

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

• All-Atom Quantum Mechanical Calculation of the Second Harmonic Generation of Fluorescent Proteins

  Beaujean, P. (Speaker)

  29 Aug 2022

  Activity: Talk or presentation types › Oral presentation

• Description of chalcogen interactions in smoothed Cromer-Mann electron density distributions

  Leherte, L. (Speaker)

  19 Jul 2022

  Activity: Talk or presentation types › Oral presentation

• Predicting and Interpreting Nonlinear Optical Responses Using Multi-Scale Approaches : Applications to Molecular Crystals and Photo-Switchable Self-Assembled Monolayers

  CHAMPAGNE, B. (Speaker)

  22 Jul 2022

  Activity: Talk or presentation types › Invited talk

• Multi-State Multi-Addressable Multi-Functional Nonlinear Optical Molecular Switches - A Quantum Chemistry Perspective

  CHAMPAGNE, B. (Speaker)

  4 Jul 2022 → 7 Jul 2022

  Activity: Talk or presentation types › Invited talk

• Second-order nonlinear optical responses of solutions of complex compounds – a multi-scale theoretical chemistry investigation

  Ramos, T. N. (Speaker)

  5 Jul 2022

  Activity: Talk or presentation types › Oral presentation

• Photophysical study of mini-β-carotenes by multi-configurational theoretical methods

  Bonvicini, A. (Speaker)

  27 Jun 2022 → 1 Jul 2022

  Activity: Talk or presentation types › Oral presentation

• "Rencontres des Chimistes Théoriciens Francophones"

  Mairesse, F. (Contributor)

  27 Jun 2022 → 1 Jul 2024

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

• 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

• Effets de la symétrie sur la réponse optique non linéaire du deuxième ordre d’interrupteurs moléculaires : le cas de complexes au ruthénium

  Beaujean, P. (Speaker)

  29 Jun 2022

  Activity: Talk or presentation types › Oral presentation

• Influence of Various Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe

  Bouquiaux, C. (Speaker) & CHAMPAGNE, B. (Speaker)

  23 Jun 2022

  Activity: Talk or presentation types › Invited talk