Planning
| Time |
Event |
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|
|
09:30 - 10:15
|
Welcoming desk (with coffee) - Welcoming people |
|
|
10:15 - 10:30
|
Introduction - Opening Statement |
|
|
10:30 - 11:15
|
Theoretical chemistry (Recoura) |
(+)
|
|
10:30 - 11:15 |
› Computational design of molecular systems for nano-thermoelectric applications - Karine Costuas, Institut des Sciences Chimiques de Rennes |
|
|
11:15 - 12:35
|
Method development (Recoura) - K. Costuas |
(+)
|
|
11:15 - 11:35 |
› Emergence of Spinmerism from Model Hamiltonian View - Pablo Roseiro, Laboratoire de Chimie Quantique, UMR 7177 |
|
|
11:35 - 11:55 |
› Quantum embedding by means of the Block-Householder transformation - sajanthan sekaran, Laboratoire de Chimie quantique |
|
|
11:55 - 12:15 |
› Local potential functional embedding theory: On the way from lattice models to quantum chemistry - Martin Rafael Gulin, Laboratoire de Chimie Quantique |
|
|
12:15 - 12:35 |
› Representation of a molecular-electronic transition: reduced-density-matrix theory meets matrix perturbation theory - Thibaud Etienne, Laboratoire de physique et de chimie théoriques |
|
|
12:35 - 14:00
|
Lunch (Brasserie "La Cantine") |
|
|
14:00 - 16:00
|
Catalysis (Recoura) |
(+)
|
|
14:00 - 14:20 |
› Strain and support effect on \gamma-Fe2O3 (111) - Amit Sahu, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] - Celine Dupont, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] |
|
|
14:20 - 14:40 |
› Cracking of alkenes catalyzed by zeolites: from ab initio molecular dynamics to machine learning perturbation theory - Jérôme Rey, LPCT |
|
|
14:40 - 15:00 |
› Quantum dynamics of the two dimensional diffusion of adsorbates on metallic surfaces. - Oussama Bindech, Laboratoire de Chimie Quantique |
|
|
15:00 - 15:20 |
› Catalytic upgrading of biomass using metallic clusters supported on amorphous silica surfaces - Saber Gueddida - Université de Lorraine |
|
|
15:20 - 15:40 |
› Synthèse et analyse de nouveaux récepteurs pour la reconnaissance ionique - Axel Riquet - laboratoire de synthèse des assemblages moléculaires multifonctionnels |
|
|
15:40 - 16:00 |
› Ortho-métallation de s-aryltétrazine par activation de liaisons C–H : étude mêlant théorie et expériences - loris GELIN - Gelin |
|
|
16:00 - 16:20
|
Coffee break |
|
|
16:20 - 17:00
|
Catalysis |
(+)
|
|
16:20 - 16:40 |
› Cages moléculaires actives en catalyse supramoléculaire : Synthèse, études théoriques et réactivité - Laurie Zujew, Zujew |
|
|
16:40 - 17:00 |
› Modelisation by DFT of the carbonylation of an epoxydes catalysed by a bi-porphirinic cages - Jules WOLFF - Institut de Chimie de Strasbourg |
|
|
17:00 - 18:00
|
Posters session |
|
|
20:00 - 22:00
|
Gala dinner - Gala dinner at "Gril' Laure" (https://www.grillaure.com/en/) |
|
| Time |
Event |
(+)
|
|
08:50 - 09:10
|
Machine learning |
(+)
|
|
08:50 - 09:10 |
› 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 |
|
|
09:10 - 09:55
|
Theoretical chemistry (Recoura) |
(+)
|
|
09:10 - 09:55 |
› Multi-scale simulations of biological systems - Fabio Sterpone, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Université de Paris |
|
|
09:55 - 10:20
|
Coffee break |
|
|
10:20 - 11:40
|
Theoretical chemistry (Recoura) |
(+)
|
|
10:20 - 10:40 |
› 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 |
|
|
10:40 - 11:00 |
› 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 |
|
|
11:00 - 11:20 |
› Solvation Properties of Hydrophobic Deep Eutectic Solvents investigated via Molecular Dynamics. - Tetiana Dorosh - Chimie de la matière complexe |
|
|
11:20 - 11:40 |
› Chimie, modèles : une expérience pédagogique en Licence et en Master à Nancy - Francesca INGROSSO, Laboratoire de Physique et Chimie Théoriques UMR 7019 |
|
|
11:40 - 12:10
|
Bilan du pole Grand-Est du RFCT/Themosia (Recoura) - V. Robert, M. Pastore |
|
|
12:10 - 13:30
|
Lunch (Brasserie "La Cantine") |
|
|
13:30 - 14:50
|
Theoretical chemistry (Recoura) |
(+)
|
|
13:30 - 13:50 |
› 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 |
|
|
13:50 - 14:10 |
› 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) |
|
|
14:10 - 14:30 |
› Quantum computing for photochemistry - Saad Yalouz, Laboratoire de chimie quantique et de modélisation moléculaire |
|
|
14:30 - 14:50 |
› Quantum non-adiabatic dynamical studies of the photoisomerization of molecular switches - Lucie PEPE, Laboratoire de Chimie Quantique |
|
|
14:50 - 15:20
|
Coffee break |
|
|
15:20 - 16:00
|
Theoretical chemistry |
(+)
|
|
15:20 - 15:40 |
› 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) |
|
|
15:40 - 16:00 |
› Ab initio calculations on assymetric isotoplogues of species such as X2 - Lucas Caron, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] |
|
|
16:00 - 16:20
|
Checkpoint - Checkpoint. |
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