Activities per year
Activities
- 40 results
Search results
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Coupled Cluster evaluation of the frequency dispersion of first and second hyperpolarizabilities of water, methanol, and dimethyl ether
Pierre Beaujean (Speaker)
6 Sept 2016Activity: Talk or presentation types › Oral presentation
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RF-CCSD hyperpolarizability calculations - Application to small molecules
Pierre Beaujean (Speaker)
29 Jan 2016Activity: Talk or presentation types › Oral presentation
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Reduced point charge models of proteins - Influence of protein-solvent interactions
Laurence Leherte (Speaker)
28 Aug 2017Activity: Talk or presentation types › Oral presentation
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Applications and prospects in multiresolution analyses of molecular structures and properties
Laurence Leherte (Speaker)
31 Jan 2017Activity: Talk or presentation types › Oral presentation
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Prediction and analysis of the electronic and vibrational contributions to the second and third harmonic scattering responses using ab initio methods
Pierre Beaujean (Speaker)
21 Sept 2018Activity: Talk or presentation types › Oral presentation
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Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Laurence Leherte (Speaker) & Daniel Vercauteren (Speaker)
18 Mar 2018Activity: Talk or presentation types › Oral presentation
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Study of the effect of cocrystallization on a N-salicylideneaniline switch using a combination of periodic and embedded quantum theory methods.
Jean Quertinmont (Speaker)
23 Sept 2019 → 27 Sept 2019Activity: Talk or presentation types › Oral presentation
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Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses
PIERRE BEAUJEAN (Speaker)
1 Sept 2019 → 5 Sept 2019Activity: Talk or presentation types › Oral presentation
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Study of the Effect of Co-Crystallization on a N-Salicylideneaniline Switch using a Combination of Periodic and Embedded Quantum Theory Methods
Jean Quertinmont (Speaker)
20 Sept 2019Activity: Talk or presentation types › Oral presentation
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Multiscale theoretical investigation of the second harmonic generation of the di-8-ANEPPS dye in a collection of lipid membranes
Charlotte BOUQUIAUX (Speaker)
20 Nov 2020Activity: Talk or presentation types › Oral presentation
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On the nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence.
Yoann Olivier (Speaker)
24 Aug 2020Activity: Talk or presentation types › Oral presentation
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All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
Pierre Beaujean (Speaker)
19 Nov 2021Activity: Talk or presentation types › Oral presentation
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Multiscale Theoretical Investigation of the Second Harmonic Generation of Di-8-ANEPPS in (Un)Saturated Lipid Bilayers: Effect of the Cholesterol Content
Charlotte BOUQUIAUX (Speaker)
19 Nov 2021Activity: Talk or presentation types › Oral presentation
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Insights from computational modeling on the singlet-triplet conversion: From single molecule to small aggregates
Yoann Olivier (Speaker)
16 Sept 2021Activity: Talk or presentation types › Oral presentation
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Unravelling the effect of the cholesterol content of the second-order nonlinear optical responses of di-8-ANEPPS embedded in phosphatidylcholine lipid bilayers
Charlotte BOUQUIAUX (Speaker)
23 Sept 2021Activity: Talk or presentation types › Oral presentation
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Study of Drug-Protein non-Covalent Interactions from Smoothed Electron Density Distributions
Laurence LEHERTE (Speaker)
18 Aug 2021Activity: Talk or presentation types › Oral presentation
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Unravelling the effect of the cholesterol content of the second-order nonlinear optical responses of di-8-ANEPPS embedded in phosphatidylcholine lipid bilayers
Charlotte BOUQUIAUX (Speaker)
22 Jul 2021Activity: Talk or presentation types › Oral presentation
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From the molecule to the application: What is the role of computational chemistry in the design of functional conjugated materials?
Yoann Olivier (Speaker)
3 Jun 2021Activity: Talk or presentation types › Oral presentation
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Second-order nonlinear optical responses of di-8-ANEPPS embedded in phosphatidylcholine lipid bilayers : effects of the cholesterol content
Charlotte BOUQUIAUX (Speaker)
20 May 2021Activity: Talk or presentation types › Oral presentation
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A Computational Journey through Thermally Activated Delayed Fluorescence Materials.
Yoann Olivier (Speaker)
8 Dec 2022Activity: Talk or presentation types › Oral presentation
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Insights from computational modeling on the singlet-triplet conversion in MR-TADF and invert singlet-triplet gap materials
Yoann Olivier (Speaker)
2 Dec 2022Activity: Talk or presentation types › Oral presentation
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A computational journey through the modeling of pi-conjugated polymers
Yoann Olivier (Speaker)
9 Nov 2022Activity: Talk or presentation types › Oral presentation
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Self-segregation in heterogeneous metapopulation landscapes
Jean-François de Kemmeter (Speaker)
15 Nov 2022Activity: Talk or presentation types › Oral presentation
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All-Atom Quantum Mechanical Calculation of the Second Harmonic Generation of Fluorescent Proteins
Pierre Beaujean (Speaker)
29 Aug 2022Activity: Talk or presentation types › Oral presentation
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Description of chalcogen interactions in smoothed Cromer-Mann electron density distributions
Laurence Leherte (Speaker)
19 Jul 2022Activity: Talk or presentation types › Oral presentation
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Effets de la symétrie sur la réponse optique non linéaire du deuxième ordre d’interrupteurs moléculaires : le cas de complexes au ruthénium
Pierre Beaujean (Speaker)
29 Jun 2022Activity: Talk or presentation types › Oral presentation
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A Computational Journey through Thermally Activated Delayed Fluorescence Materials
Yoann Olivier (Speaker)
30 Jun 2022Activity: Talk or presentation types › Oral presentation
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Insights from computational modeling on the singlet-triplet conversion: From single molecule to small aggregates
Yoann Olivier (Speaker)
10 Mar 2022Activity: Talk or presentation types › Oral presentation
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Unraveling the Second Harmonic Generation Responses at the Liquid-Vacuum Interfaces
Tárcius N. Ramos (Speaker)
30 Nov 2023Activity: Talk or presentation types › Oral presentation
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Controlling spin by materials design in light-emitting applications: A computational perspective
Yoann Olivier (Speaker)
5 Oct 2023Activity: Talk or presentation types › Oral presentation
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Controlling spin by materials design in light-emitting applications: A computational perspective
Yoann Olivier (Speaker)
12 Sept 2023Activity: Talk or presentation types › Oral presentation
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Ruthenium Complexes as a Test System to Unravel the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches
Pierre Beaujean (Speaker)
28 Aug 2023Activity: Talk or presentation types › Oral presentation
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Nonlinear Optics (NLO) day
Komlanvi Sèvi Kaka (Speaker)
8 Jun 2023Activity: Talk or presentation types › Oral presentation
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Application de la classe inversée dans le cadre du cours de Physique Mathématique – Bloc 2 Physique
Yoann Olivier (Speaker)
17 May 2023Activity: Talk or presentation types › Oral presentation
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A Quantum Chemical Investigation of the Second Hyperpolarizability of P-nitroaniline
Komlanvi Sevi Kaka (Speaker)
22 May 2023Activity: Talk or presentation types › Oral presentation
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Photophysics (II) - Electronic structure calculations of TADF emitters
Yoann Olivier (Speaker)
23 Mar 2023Activity: Talk or presentation types › Oral presentation
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Insights from computational modeling on the singlet-triplet conversion in MR-TADF and invert singlet-triplet gap materials
Yoann Olivier (Speaker)
10 Mar 2023Activity: Talk or presentation types › Oral presentation
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Insights from computational modeling on the singlet-triplet conversion in MR-TADF and invert singlet-triplet gap materials
Yoann Olivier (Speaker)
2 Feb 2023Activity: Talk or presentation types › Oral presentation
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First Principles Evaluation of the Second Harmonic Generation Response of Reference Organic and Inorganic Crystals
Francois Mairesse (Speaker), Lorenzo Maschio (Speaker) & Benoit CHAMPAGNE (Speaker)
31 Jan 2023Activity: Talk or presentation types › Oral presentation
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Third-order nonlinear optical properties of organic 𝝅-conjugated molecules: quantum chemistry studies and comparison with experiment
Komlanvi Sèvi Kaka (Speaker)
2023Activity: Talk or presentation types › Oral presentation