Laboratoire de Chimie et Physique Quantiques - UMR5626

Magnetic molecules and hybrid materials for molecular spintronics and quantum computing

Eugenio Coronado, Université de Valence (Espagne)

Salle de séminaire IRSAMC, Jeudi 8 Décembre, 15h - 16h

Effective states of actinide and transactinide atoms in compounds

Andrei Zaitsevskii, Moscow State University (Russie)

Salle de séminaire IRSAMC, Jeudi 27 Octobre, 14h - 15h
A general approach to the description of effective states of heavy atoms in molecules and solids in terms of fractional-occupancy (...)

Effective Hamiltonians in stochastic quantum chemistry

Seiichiro Ten-no, Kobe University (Japon)

Salle de séminaire IRSAMC, Lundi 26 Septembre, 14h - 15h

Using the LCPQ cluster

David Sanchez, Anthony Scemama, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 16 Juin, 14h - 15h
Now that the new cluster is fully operational, this seminar will summarize its functionalites and will present some tricks to use it at its (...)

How to design accurate classical force-fields to model hydration of highly charged heavy ions: from the gas phase to the bulk?

Valérie Vallet, PhLAM (Université de Lille)

Salle 20 RdC, Jeudi 09 Juin, 14h - 15h
A detailed description of a metal-ionâ€™s coordination environment, specifically its coordinating ligands, their numbers and their distances, is a necessary (...)

Quantum trajectory capture at low temperature

Gérard Parlant, Institut Charles Gerhardt (Montpellier)

Salle de séminaire IRSAMC, Jeudi 2 Juin, 14h30 - 15h30
The classical capture model for chemical reactions assumes that all trajectories with enough energy to cross the (centrifugal) barrier in (...)

Heavy atoms calculations at the edge of accuracy: from high-precision spectroscopy to tests of fundamental physics

Ephraim Eliav, Tel Aviv University (IsraÃ«l)

Salle polyvalente, porte 20 RdC, Jeudi 26 Mai, 11h - 12h
The progress on the development of novel methods for precision calculation of properties of heavy atomic systems with a few valence (...)

Simulation of X-ray spectroscopy

Trond Saue, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 19 Mai, 14h - 15h
La spectroscopie de rayons X sonde les orbitales de cœur des atomes et hérite ainsi de leur nature locale. La grande séparation des énergies des (...)

Excited-state QM/MM simulations for understanding photodynamics in biological systems

Dmitry Morozov, Nanoscience Center (Jyväskylä, Finlande)

Salle de séminaire IRSAMC, Mercredi 18 Mai, 14h - 15h
Interaction with light plays an important role in many biological processes. For instance in vision and photosynthesis photon absorption (...)

Electronic structure and reactivity of AtO+: gas phase vs. aqueous solution

Rémi Maurice, SUBATECH (Université de Nantes)

Salle de séminaire IRSAMC, Jeudi 12 Mai, 14h - 15h
The AtO+ cation is one of the happy few astatine chemical species that can predominate in aqueous solution. Although its ground spin-orbit-free (...)