Activities per year
Activities
- 49 results
Search results
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Raman Optical Activity signatures of a cage system, Cryptophane-PP-111, and investigation of the solvent and encapsulation effects
D'Haese, L. (Speaker)
4 Aug 2024 → 8 Aug 2024Activity: Talk or presentation types › Oral presentation
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Designing boron and nitrogen containing materials for light-emitting applications: A computational perspective.
Olivier, Y. (Speaker)
2 Jul 2024Activity: Talk or presentation types › Oral presentation
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Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch
DEVEAUX, N. (Speaker)
2 Jul 2024Activity: Talk or presentation types › Oral presentation
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Unraveling the behavior of Ca anode in B-containing salt electrolytes: a computational study
Beaujean, P. (Speaker)
9 Jul 2024Activity: Talk or presentation types › Oral presentation
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9th EuChemS Chemistry Congress
Leherte, L. (Speaker)
7 Jul 2024 → 11 Jul 2024Activity: Talk or presentation types › Oral presentation
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Exploration of charge-compensating correction schemes for predicting the redox potentials: application to nitroxides
Beaujean, P. (Speaker)
4 Jul 2024Activity: Talk or presentation types › Oral presentation
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Cryptophane Derivatives: Impact of surrounding effects on their Raman optical activity signatures
D'Haese, L. (Speaker)
30 Jun 2024 → 5 Jul 2024Activity: Talk or presentation types › Oral presentation
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Controlling spin by materials design in light-emitting applications: A computational perspective.
Olivier, Y. (Speaker)
21 Jun 2024Activity: Talk or presentation types › Oral presentation
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Guest Encapsulation on Cryptophane Derivatives
D'Haese, L. (Speaker)
May 2024Activity: Talk or presentation types › Oral presentation
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Computational NMR study of heterogeneous aluminosilicate catalysts
Rubirigi, C. (Speaker)
24 May 2024Activity: Talk or presentation types › Oral presentation
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Brief overview on the modeling of the charge transport and mechanical properties of organic conjugated materials.
Olivier, Y. (Speaker)
16 May 2024Activity: Talk or presentation types › Oral presentation
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Raman optical activity signatures of cryptophanes derivatives
D'Haese, L. (Speaker)
29 Jan 2024Activity: Talk or presentation types › Oral presentation
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Quantum electrodynamics theory and computational implementation of the hyper-Rayleigh scattering optical activity spectroscopy
Bonvicini, A. (Speaker)
4 Sept 2023 → 9 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
Beaujean, P. (Speaker)
28 Aug 2023Activity: Talk or presentation types › Oral presentation
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Implicit solvation models for NLO properties: from Onsager to PCM and SMD
Beaujean, P. (Speaker)
31 May 2023Activity: Talk or presentation types › Oral presentation
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Time-Dependent Density Functional Theory - Framework and NLO application
Mairesse, F. (Speaker)
28 May 2023 → 1 Jun 2023Activity: Talk or presentation types › Oral presentation
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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 2023Activity: Talk or presentation types › Oral presentation
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Photochemical Relaxation Pathways of DABNA-1 and DiKTa Multiresonance TADF emitters
Valverde, D. (Speaker)
26 Jan 2023 → 28 Jan 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
Mairesse, F. (Speaker), Maschio, L. (Speaker) & CHAMPAGNE, B. (Speaker)
31 Jan 2023Activity: Talk or presentation types › Oral presentation
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Hyper-Rayleigh scattering optical activity: a computational implementation
Bonvicini, A. (Speaker)
23 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
Beaujean, P. (Speaker)
29 Aug 2022Activity: Talk or presentation types › Oral presentation
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Second-order nonlinear optical responses of solutions of complex compounds – a multi-scale theoretical chemistry investigation
Ramos, T. N. (Speaker)
5 Jul 2022Activity: Talk or presentation types › Oral presentation
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Description of chalcogen interactions in smoothed Cromer-Mann electron density distributions
Leherte, L. (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
Beaujean, P. (Speaker)
29 Jun 2022Activity: Talk or presentation types › Oral presentation
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Excited-states properties of multi-resonance TADF materials
Valverde, D. (Speaker)
13 Jun 2022 → 16 Jun 2022Activity: Talk or presentation types › Oral presentation
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Photophysical study of mini-β-carotenes by multi-configurational theoretical methods
Bonvicini, A. (Speaker)
27 Jun 2022 → 1 Jul 2022Activity: Talk or presentation types › Oral presentation
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Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex Systems
Beaujean, P. (Speaker)
2 Jun 2022Activity: Talk or presentation types › Oral presentation
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Unravelling the Effect of the Cholesterol Content on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Embedded in Phosphatidylcholine Lipid Bilayers
Bouquiaux, C. (Speaker), Castet, F. (Speaker) & CHAMPAGNE, B. (Speaker)
1 Apr 2022Activity: Talk or presentation types › Oral presentation
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All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
Beaujean, P. (Speaker)
19 Nov 2021Activity: Talk or presentation types › Oral presentation
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Study of Drug-Protein non-Covalent Interactions from Smoothed Electron Density Distributions
LEHERTE, L. (Speaker)
18 Aug 2021Activity: Talk or presentation types › Oral presentation
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Aggregation Effects on Nonlinear Optical Responses of Stilbazolium Anion-Cation Pairs in Chloroform Solution
Ramos, T. N. (Speaker)
2021Activity: Talk or presentation types › Oral presentation
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Aggregation effects on nonlinear optical properties of stilbazolium ion pairs
Ramos, T. N. (Speaker)
2020Activity: 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
Quertinmont, J. (Speaker)
20 Sept 2019Activity: 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.
Quertinmont, J. (Speaker)
23 Sept 2019 → 27 Sept 2019Activity: Talk or presentation types › Oral presentation
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Theoretical description of the first and second hyperpolarizabilities responses of ion pairs in solution
Ramos, T. N. (Speaker)
2019 → …Activity: Talk or presentation types › Oral presentation
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Revisiting absorption and electronic circular dichroism spectra of cholesterol in solution: a joint experimental and theoretical study
Bonvicini, A. (Speaker)
21 Jun 2018Activity: Talk or presentation types › Oral presentation
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Cholesterol electronic absorption in solution: the uncertain fate of Rydberg excited states in the condensed phases
Bonvicini, A. (Speaker)
15 May 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
Leherte, L. (Speaker) & Vercauteren, D. (Speaker)
18 Mar 2018Activity: Talk or presentation types › Oral presentation
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Visit at the Scuola normale Superiore of Pisa and presentation of a talk entitled "Multi-scale approaches for investigating the linear and nonlinear optical properties of molecular and ionic crystals"
Champagne, B. (Speaker)
18 Jan 2018Activity: Talk or presentation types › Oral presentation
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Reduced point charge models of proteins - Influence of protein-solvent interactions
Leherte, L. (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
Leherte, L. (Speaker)
31 Jan 2017Activity: Talk or presentation types › Oral presentation
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Vision in the UV: computational modelling of the primary photo-induced events
Bonvicini, A. (Speaker)
21 Nov 2016 → 23 Nov 2016Activity: Talk or presentation types › Oral presentation
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Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI)
Conrard Giresse Tetsassi Feugmo (Speaker)
2 Jul 2016 → 9 Jul 2016Activity: Talk or presentation types › Oral presentation
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RF-CCSD hyperpolarizability calculations - Application to small molecules
Beaujean, P. (Speaker)
4 Mar 2016Activity: Talk or presentation types › Oral presentation
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RF-CCSD hyperpolarizability calculations - Application to small molecules
Beaujean, P. (Speaker)
29 Jan 2016Activity: Talk or presentation types › Oral presentation
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32nd European Congress on Molecular Spectroscopy (EUCMOS 2014)
Conrard Giresse Tetsassi Feugmo (Speaker)
24 Aug 2014 → 29 Aug 2014Activity: Talk or presentation types › Oral presentation
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Vibrational Spectroscopy (GRS)
Conrard Giresse Tetsassi Feugmo (Speaker)
2 Aug 2014 → 3 Aug 2014Activity: Talk or presentation types › Oral presentation
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Remise de diplômes
Marie-Ange Angladon (Speaker)
4 Jul 2014Activity: Talk or presentation types › Oral presentation
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Quantum Systems in Chemistry, Physics, and Biology (QSCP-XVII)
Conrard Giresse Tetsassi Feugmo (Speaker)
19 Aug 2012 → 25 Aug 2012Activity: Talk or presentation types › Oral presentation