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Fractional spin/charge states in quantum chemistry (LCPQ / Zoom Seminar) – 21/10, 14H.

By Stijn De Baerdemacker from University of New Brunswick in Canada (http://www2.unb.ca/~sde6/) Stjin's work lies at the interface of Chemistry, Physics and Mathematics (http://www2.unb.ca/~sde6/publications.html). Abstract: Many of the challenges in popular electronic structure methods for molecules are related to the (de)localization of electrons over the different subsystems in the compounds. We show how incorporating suitable… Read More »Fractional spin/charge states in quantum chemistry (LCPQ / Zoom Seminar) – 21/10, 14H.

Theoretical modeling of paramagnetic chemical shifts in actinide complexes (Ashraful Islam / LCPQ / Thesis). – 24/11, 14H.

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Ashraful Islam, LCPQ, seminary room, 3rd floor -3r1B4 Abstract: Paramagnetic NMR(pNMR) shifts are the extra induced chemical shifts in a paramagnetic complex compared to its diamagnetic counterpart. pNMR shift of a nucleus can be divided into two terms: the pseudocontact shift which is a "through-space" magnetic dipole-dipole interaction and the contact shift arises from the… Read More »Theoretical modeling of paramagnetic chemical shifts in actinide complexes (Ashraful Islam / LCPQ / Thesis). – 24/11, 14H.

Electronic transitions, statistics and digital tools for quantum chemistry (Mickael Veril/ LCPQ / Thèses) – 9/12/2021, 9H

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Mickaël Véril,  LCPQ, seminary room, 3rd floor -3r1B4 Abstract: This thesis concerns two main topics: i) molecular electronic excited states and ii) digital tools for theoretical quantum chemistry. The present thesis starts with a study of the GW family of approximations. These are known to be accurate and relatively cheap methodologies for the computation of… Read More »Electronic transitions, statistics and digital tools for quantum chemistry (Mickael Veril/ LCPQ / Thèses) – 9/12/2021, 9H

Mini-symposium (LCPQ / 9-10 december)

The speakers (and titles) are: - Elise Dumont (ENS, Lyon) "Modelling radicals-induced and light-induced damage in DNA” - Nicolas Ferre (Universite Aix-Marseille) "Why hydroxyl matters: NMR and UV-visible spectra of anthraquinones" - Denis Jacquemin (CEISAM, Nantes) "Modelling Excited-State Intramolecular Proton Transfer in Organic Dyes" - Adele Laurent (CEISAM, Nantes) "Molecular simulations of ligand-protein interactions" The… Read More »Mini-symposium (LCPQ / 9-10 december)

Quantum electrodynamic corrections in quantum chemistry (Maen Salman / LCPQ / Thesis). – 28/01, 10H.

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Maen Salman, LCPQ, seminary room, 3rd floor -3r1B4 Abstract: The (relativistic) Dirac equation and its finite basis approximations. The lowest-order Bound State Quantum electrodynamic (BSQED) corrections. Some numerical calculations of the vacuum polarization effect. Inclusions of the QED corrections in the simplest many-body theory: the (4-component) Hartree-Fock.   FeRMI

Exploration de paysages énergétiques et effets quantiques nucléaires : approche Parallel Tempering Path-Integral Molecular Dynamics (Fernand Louisnard/ LCPQ / Thèses) – 4/03/2022, 14H

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Fernand Louisnard , LCPQ, seminary room, 3rd floor -3r1B4 Résumé: À la frontière entre la molécule d’eau isolée et la phase condensée, les agrégats d’eau bénéficient d’une attention particulière de la part des chercheurs en science moléculaire. L’intérêt de ces agrégats est double. Ils jouent un rôle important en chimie atmosphérique (nucléation d’aérosols, formation de… Read More »Exploration de paysages énergétiques et effets quantiques nucléaires : approche Parallel Tempering Path-Integral Molecular Dynamics (Fernand Louisnard/ LCPQ / Thèses) – 4/03/2022, 14H

Winter school on Laboratory Astrophysics : tracking the evolution of cosmic matter towards molecular complexity (LCPQ, Les Houches). – 13-18 March 2022

The school will take place at “Les Houches School of Physics”, located in the Chamonix valley of the French Alps in March 13-18 2022. This winter school is a PCMI-supported initiative and is addressed to a very broad audience, extending well beyond its own frontiers. It includes the fields of astrochemistry and planetary sciences. All researchers (PhD, post docs and permanent researchers) are welcome.

Building Machine Learning assisted Phase Diagrams: three chemically relevant examples. – (Xabier Telleria Allika / LCPQ / Seminar). – 14/04/2022

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Xabier Telleria Allika (hosted by Arjan and Stefano) Abstract: In this work we present a systematic procedure to build phase diagrams for chemically relevant properties by the use of a semi-supervised machine learning technique called uncertainty sampling. Concretely, in this work we focus on ground state spin multiplicity and chemical bonding properties. As a first… Read More »Building Machine Learning assisted Phase Diagrams: three chemically relevant examples. – (Xabier Telleria Allika / LCPQ / Seminar). – 14/04/2022

Understanding Cluster Physics – Symposium celebrating the carrier of Fernand Spiegelman (Symposium / LCPQ). 3-4 oct 2022

Salle de conférence, Bâtiment 3R4

Les thèmes abordés couvriront la description des agrégats atomiques et moléculaires dans leurs états électroniques fondamentaux et excités, et la détermination de leurs propriétés structurales, dynamiques et thermodynamiques. Cette conférence bénéficie du soutien de NanoX-FeRMI et du LCPQ. Les inscriptions sont ouvertes à toute la communauté NanoX-FeRMI jusqu’au 27 / 07 / 2022 via le… Read More »Understanding Cluster Physics – Symposium celebrating the carrier of Fernand Spiegelman (Symposium / LCPQ). 3-4 oct 2022

Etude computationelle de système photochimique innovants (Elise Lognon/ LCPQ / Thèses) – 27/10/2022, 9H

salle de séminaire 3ème étage Bâtiment 3r1 Université Toulouse III, Toulouse, France

Elise Lognon, LCPQ, seminary room, 3rd floor -3r1B4 Abstract: One of the most exciting challenges in photochemistry is the development of smart multifunctional materials that can perform multiple functions under controlled conditions using light pulses. Photochromic molecules are increasingly used in the development of such innovative materials with applications in nanoscience, biology and as photonic… Read More »Etude computationelle de système photochimique innovants (Elise Lognon/ LCPQ / Thèses) – 27/10/2022, 9H