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Accueil > Séminaires > 2017

2017

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Band Gaps and Optical Spectra of Halogenated and Hydrogenated Graphenes

Frantisek Karlicky, Ostrava University (République Tchèque)

Salle de séminaire IRSAMC, Jeudi 19 Octobre, 14h - 15h
New two-dimensional materials derived from graphene by attachment of hydrogen and halogens have attracted considerable interest over the (...)

Tight-binding Density Functional Theory (DFTB) - an approximate Kohn-Sham DFT scheme

Gotthard Seifert, Technische Universitaet Dresden (Allemagne)

Salle de séminaire IRSAMC, Jeudi 28 Septembre, 14h - 15h
The DFTB method as an approximate KS-DFT scheme with an LCAO representation of the KS orbitals can be derived within a variational (...)

Energy landscapes and their application in chemistry

Christian Schön, Max Planck Institute for Solid State Research (Stuttgart, Allemagne)

Salle de séminaire IRSAMC, Jeudi 14 Septembre, 14h - 15h
Chemical systems - molecules, clusters, crystals, glasses, etc. - possess highly complex potential energy surfaces, which control their (...)

Molecular dynamics of photochemical processes

Morgane Vacher, Uppsala University (Suède)

Salle de séminaire IRSAMC, Jeudi 7 Septembre, 14h - 15h
A photochemical process is a chemical reaction that is caused by the absorption of light and involves several electronic states. In this (...)

Ab initio investigation of trans-[RuCl(NO)(py)4]2+ photochemistry

Francesco Talotta, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 27 Avril, 14h - 15h
Ruthenium nitrosyl complexes have found utility in a variety of applications, such as optical switches, data storage, and medicine. Depending (...)

Calculer au LCPQ

David Sanchez, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 20 Avril, 14h - 15h
Destiné avant tout aux stagiaires, il présente la grappe de calcul du
LCPQ et comment l’utiliser. Pour les autres, il permet d’avoir un rappel (...)

Simulation de la dynamique d’isomérisation de molecules en phase-gaz : cas du butane et du bibenzyl

Cyril Falvo, ISMO (Université Paris-Sud, Orsay)

Salle de séminaire IRSAMC, Jeudi 23 Mars, 14h - 15h
Aujourd’hui un large panel de méthodes numériques permet de calculer des profils d’énergies libres pour caractériser des évènements rares le long (...)

Theoretical aspects in realization of functional nanoporous materials

Rodion Belosludov, Tohoku University (Sendai, Japon)

Salle de séminaire IRSAMC, Jeudi 16 Mars, 14h - 15h
The fundamental strategy to realize specific or highly selective adsorption process is based on the understanding of the chemical and physical (...)

Controlling ultrashort charge migration and charge-directed reactivity

Nikolay Golubev, Theoretische Chemie, Universität Heidelberg (Allemagne)

Salle de séminaire IRSAMC, Jeudi 9 Mars, 14h - 15h
In the last years, the rapidly developing attosecond-pulse techniques have given us the unique tool for directly studying and eventually (...)

Density-functional theory using finite uniform electron gases

Pierre-François Loos, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 2 Mars, 14h - 15h
In this talk, I will start by giving a general introduction on density-functional theory (DFT) methods,1 and describe the basic approximations (...)

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