ThéMoSiA - RCTF2024 - Sciencesconf.org

›8:45 (1h25)

Session 4A
Denis Jacquemin

› Amphi 250B

8:45 - 10:10 (1h25)

Session 4A

Amphi 250B

Denis Jacquemin

› Quantum chemistry with Clifford and Green - Arjan Berger, Laboratoire de Chimie et Physique Quantiques 08:45-09:25 (40min)

› Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations - André Severo Pereira Gomes, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 09:25-09:55 (30min)

› Molecular dynamics study of the photonastic phenomenon: photochemical reaction in a polymer environment - Marta Serrano Martínez, Laboratoire Interdisciplinaire des Energies de Demain (LIED), Institute of Chemistry for Life and Health Sciences 09:55-10:10 (15min)

›10:10 (30min)

Pause café

› Forum

10:10 - 10:40 (30min)

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Forum

›10:40 (1h15)

Session 4B
Aurélie Perrier

› Amphi 250B

10:40 - 11:55 (1h15)

Session 4B

Amphi 250B

Aurélie Perrier

› Improving the efficiency of embedded cluster approach with the aid of the Fast Multipole algorithm - Pauline Colinet, Max-Planck-Institut für Kohlenforchung 10:40-11:10 (30min)

› Diving into the continuum with resonances - Yann Damour, Laboratoire de Chimie et Physique Quantiques 11:10-11:25 (15min)

› One Dimensional Model for Relativistic Quantum Chemistry - Timothee Audinet, Laboratoire de chimie théorique 11:25-11:40 (15min)

› Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution - Maxime Labat, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 11:40-11:55 (15min)

›12:00 (2h)

Déjeuner (libre)

12:00 - 14:00 (2h)

Déjeuner (libre)

›14:00 (1h55)

Session 5A
Frédéric Guégan

› Amphi 250B

14:00 - 15:55 (1h55)

Session 5A

Amphi 250B

Frédéric Guégan

› From electron delocalization to predicting superconductivity - Julia Contreras, CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université 14:00-14:40 (40min)

› Theoretical study of PhenoxyAmidine, Bis(salicylamidine) Ligands and their Zinc and Aluminum complexes - Paul Fleurat-Lessard, Institut de Chimie Moléculaire de l'Université de Bourgogne 14:40-15:10 (30min)

› Finishing (Off) the Klopman-Salem Model - Christophe MORELL, Institut des Sciences Analytiques 15:10-15:40 (30min)

› Distribution of hydrolysis energies by molecular simulation and machine learning - Aël Cador, Direction de Recherche Fondamentale (CEA) 15:40-15:55 (15min)

›15:55 (30min)

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› Forum

15:55 - 16:25 (30min)

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Forum

›16:25 (1h15)

Session 5B
Nicolas Galland

› Amphi 250B

16:25 - 17:40 (1h15)

Session 5B

Amphi 250B

Nicolas Galland

› Exploring Chemical Reactivity based on Conceptual DFT and Quantum Chemical Topology coupling - Julien PILME, Laboratoire de chimie théorique 16:25-16:55 (30min)

› Stable Astatine-211 labeling assisted by charge-shift bonding - Samuel MADOR, Modélisation Et Spectroscopie 16:55-17:10 (15min)

› Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages - Kokou M. Robert AFANSOUNOUDJI, Université de Lomé, Faculté de Sciences, Département de Physique Laboratoire de Physique des Matériaux et des Semi-Conducteurs (LPMCS), Lomé, Togo 17:10-17:25 (15min)

› Perylene Diimide Dyes: Modeling the Molecular Motion of Supra-molecular Aggregates in solution - Marta Cantina, Laboratoire de Physique et Chimie Théoriques 17:25-17:40 (15min)

›17:40 (40min)

Prix Gaston Berthier

› Amphi 250B

17:40 - 18:20 (40min)

Prix Gaston Berthier

Amphi 250B

› Modelling of Photochemical Reactions through Non-adiabatic Dynamics Simulations - Isabella Merritt, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation, Université de Bordeaux - Denis Jacquemin, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation - Morgane Vacher, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation 17:40-18:20 (40min)

›18:20 (2h10)

Session Poster 2
Avec cocktail dînatoire à 19h

› Forum

18:20 - 20:30 (2h10)

Session Poster 2

Forum

Avec cocktail dînatoire à 19h

› 1 - Anomalous propagators and the particle-particle channel of correlation - Antoine MARIE, Groupe Méthodes et outils de la chimie quantique (LCPQ) 18:20-20:30 (2h10)

› 2 - How to Design a Prebiotic Self-Replicating System: A Simulation-Guided Conformational Space Study of the Hairpin Ribozyme - Sélène Forget, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) 18:20-20:30 (2h10)

› 3 - Interaction Between Yersinia pestis Ail Outer Membrane Protein and the C-Terminal Domain of Human Vitronectin - Laurine Vasseur, Université Paris Cité 18:20-20:30 (2h10)

› 4 - Mechanism of latent allostery in E. Coli dihydrofolate reductase (DHFR) - Paul Guénon, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) 18:20-20:30 (2h10)

› 5 - Modeling of clusters of silver and hydrocarbon at the SCC-DFTB level: a challenge - Camille Alauzet, Modélisation, Agrégats, Dynamique (LCPQ) 18:20-20:30 (2h10)

› 6 - Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations - Jessica Bowles, Laboratoire de chimie théorique 18:20-20:30 (2h10)

› 7 - Molecular simulations to investigate the molecular mechanism of B. subtilis rRNA maturation - Julie Puyo-Fourtine, Laboratoire de biochimie théorique [Paris] 18:20-20:30 (2h10)

› 8 - Multi-scale modeling of the dissolution/growth dynamics of metallic copper clusters during synthesis or catalysis processes - Marina Descoubes, Laboratoire de Chimie Théorique 18:20-20:30 (2h10)

› 9 - Multi-scale molecular dynamics study of the “still” enigmatic protein TSPO - Julien DIHARCE, Biologie Intégrée du Globule Rouge 18:20-20:30 (2h10)

› 10 - Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules - Franck Rabilloud, Université Lyon 1 - Institut Lumière Matière 18:20-20:30 (2h10)

› 11 - On the Electrical analogy of the Condensed Linear Response function from CDFT - Rémi Grincourt, Institut des Sciences Analytiques 18:20-20:30 (2h10)

› 12 - On the mapping of a vibrational Hamiltonian model on a quantum computer. - Joachim Knapik, Laboratoire Univers et Particules de Montpellier - Benjamin Lasorne, CTMM, Institut Charles Gerhardt Montpellier, F-34095 Montpellier Cedex 5, France - Bruno SENJEAN, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier 18:20-20:30 (2h10)

› 13 - On the Mechanism of Hydrogen Spillover on Metal-Doped Carbon Materials - Iker Del Rosal, Modélisation Physique et Chimique (LPCNO) 18:20-20:30 (2h10)

› 14 - Quantum dynamics around PPEs's conical intersections for both spectroscopic and real-time studies - Joachim Galiana, Institut Charles Gerhardt Montpellier -- Chimie Physique Théorique & Modélisation 18:20-20:30 (2h10)

› 15 - Simulating Attochemistry: Which Dynamics Methods to Use? - Thierry Tran, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation 18:20-20:30 (2h10)

› 16 - SNAr analysis on thiophene derivative with conceptual DFT - Jean-Thomas Pouzens, Institut de Chimie Moléculaire de l'Université de Bourgogne (ICMUB) 18:20-20:30 (2h10)

› 17 - Structural study and diffusion of lithium in materials for LiyMn1.5Ni0.5O4 (LMNO) battery cathodes - 18:20-20:30 (2h10)

› 18 - Structure of Flexible Chiral Molecules and Unconventional Solvents by Vibrational Circular Dichroism Spectroscopy - Emeline Boyer, Institut de Chimie Physique , Université Paris-Saclay, CNRS, UMR8000, 91405 Orsay, France 18:20-20:30 (2h10)

› 19 - Theoretical and experimental study of the micro-hydration of an ion-molecule reaction involving the formation of a peptide-type bond - 18:20-20:30 (2h10)

› 20 - Theoretical investigation of Janus MoSSe/Ga2SSe heterostructures for photocatalytic applications - Fan YANG, Aix-Marseille University, CNRS, IM2NP 18:20-20:30 (2h10)

› 21 - Theoretical study of the catalyzed formation and properties of fluorinated cyclopropanes - Khaoula Maghrebi, Université de Rouen Normandie, INSA Rouen,CNRS, 1 rue Tesnière, 76821 Mont Saint Aignan Cedex, Rouen 18:20-20:30 (2h10)

› 22 - Theoretical study to understand the physicochemical processes of gas analyte interactions with functionalized materials - Mohamed BENSIFIA, Laboratoire de Modélisation et Simulation Multi Echelle 18:20-20:30 (2h10)

› 23 - Ab initio molecular dynamics simulations of alumina oxide/water interfaces - Alvaro CIMAS, Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement 18:20-20:30 (2h10)

› 24 - Ultrasfast Hydrogen Migration in a Photoionized Glycine by a Mixed Quantum-Classical Dynamics - Kossi Kety, Laboratoire de Modélisation et Simulation Multi Echelle (MSME) 18:20-20:30 (2h10)

› 25 - Unveiling the reactive conformation of PEP Carboxylase with molecular dynamics - Axel Descamps, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) 18:20-20:30 (2h10)

› 26 - UV-Vis spectra of organic dyes: unraveling the sources of band broadening - Maxime Hodée, Computational Photochemistry Group, KU Leuven 18:20-20:30 (2h10)

› 27 - Velocity adjustment in surface hopping - Josene Toldo, Aix-Marseille Université, CNRS, ICR, Marseille, France 18:20-20:30 (2h10)

› 28 - Hagedorn Wave packets and Time-Dependent Schrödinger Equation on non-adiabatic molecular dynamic: ground and excited states. - Rabiou ISSA, Laboratoire de physique des matériaux et des composants à semi-conducteur (LPMCS), Université de LOME, TOGO 18:20-20:30 (2h10)