Rencontres des Chimistes Théoriciens du Grand Est 2022

›8:50 (20min)

Machine learning

8:50 - 9:10 (20min)

Machine learning

› Identiﬁcation of proteinogenic amino acids from peptide translocation through MoS2 solid-state nanopores assisted by machine learning - Andreina Nohemi Urquiola Hernández, Laboratoire Interdisciplinaire Carnot de Bourgogne 08:50-09:10 (20min)

›9:10 (45min)

Theoretical chemistry

› Recoura

9:10 - 9:55 (45min)

Theoretical chemistry

Recoura

› Multi-scale simulations of biological systems - Fabio Sterpone, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Université de Paris 09:10-09:55 (45min)

›9:55 (25min)

Coffee break

9:55 - 10:20 (25min)

Coffee break

›10:20 (1h20)

Theoretical chemistry

› Recoura

10:20 - 11:40 (1h20)

Theoretical chemistry

Recoura

› Reactivity of 2-Methoxy-5-Nitrothiophene Substituted : Kinetic Investigation and Theoretical Approach - Salma Souissi, Laboratoire de Physique et Chimie Théoriques, Faculté des Sciences de Monastir, Faculté des Sciences Mirande, Institut de Chimie Moléculaire de l'Université 10:20-10:40 (20min)

› A theoretical study of the electronic spectrum of 2,2′-bipyridine-3,3′-diol: from polar solvents to confinement in a nanocavity - vishal kumar porwal, Laboratoire de Physique et Chimie Théoriques 10:40-11:00 (20min)

› Solvation Properties of Hydrophobic Deep Eutectic Solvents investigated via Molecular Dynamics. - 11:00-11:20 (20min)

› Chimie, modèles : une expérience pédagogique en Licence et en Master à Nancy - Francesca INGROSSO, Laboratoire de Physique et Chimie Théoriques UMR 7019 11:20-11:40 (20min)

›11:40 (30min)

Bilan du pole Grand-Est du RFCT/Themosia
V. Robert, M. Pastore

› Recoura

11:40 - 12:10 (30min)

Bilan du pole Grand-Est du RFCT/Themosia

Recoura

V. Robert, M. Pastore

›12:10 (1h20)

Lunch

› Brasserie "La Cantine"

12:10 - 13:30 (1h20)

Lunch

Brasserie "La Cantine"

›13:30 (1h20)

Theoretical chemistry

› Recoura

13:30 - 14:50 (1h20)

Theoretical chemistry

Recoura

› Supramolecular study of Enzyme-Assisted Self-Assembly (EASA) of oligopeptides : A joined theorical and experimental approach - Alexis BIGO--SIMON, Institut Charles Sadron, Chimie de la matière complexe 13:30-13:50 (20min)

› Record power conversion efficiencies for Iron sensitized solar cells from rational molecular and electrolyte engineering - Valentin Diez-Cabanes, Laboratoire de Physique et Chimie Théoriques (LPCT), Laboratoire Lorrain de Chimie Moléculaire (L2CM) 13:50-14:10 (20min)

› Quantum computing for photochemistry - Saad Yalouz, Laboratoire de chimie quantique et de modélisation moléculaire 14:10-14:30 (20min)

› Quantum non-adiabatic dynamical studies of the photoisomerization of molecular switches - Lucie PEPE, Laboratoire de Chimie Quantique 14:30-14:50 (20min)

›14:50 (30min)

Coffee break

14:50 - 15:20 (30min)

Coffee break

›15:20 (40min)

Theoretical chemistry

15:20 - 16:00 (40min)

Theoretical chemistry

› Theoretical Study of N-rich scaffold for optoelectronic devices - Fabien Barrois, Institut de Chimie Moléculaire de l'Université de Bourgogne, Université de Bourgogne Franche-Comté (UBFC) 15:20-15:40 (20min)

› Ab initio calculations on assymetric isotoplogues of species such as X2 - Lucas Caron, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] 15:40-16:00 (20min)

›16:00 (20min)

Checkpoint

16:00 - 16:20 (20min)

Checkpoint

Checkpoint.