XLIII Congrès des Chimistes Théoriciens d'Expression Latine

Paris 3-7 juillet 2017

Planning > Programme

Semaine Lun. 03 Mar. 04 Mer. 05 Jeu. 06 Ven. 07 Liste

‹ mardi 4 juillet 2017 ›

09:00

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20:00

›9:00 (40min)

Scalmani - Teoria del Funzionale della Densita' e spin non collineari: formulazione dello stato fondamentale e della risposta lineare
Giovanni Scalmani

› Amphi Friedel

›9:40 (20min)

Mussard - Fully Internally Contracted Multi-reference Perturbation Theory using Density Matrix Renormalization Group
Bastien Mussard

› Amphi Friedel

›10:00 (20min)

Giovannini - A QM/MM Approach to Chiroptical Properties and Spectroscopies of Aqueous Solutions
Tommaso Giovannini

› Amphi Friedel

›10:20 (30min)

Pause café

› Hall, Couloir ENSCP

›10:50 (20min)

Santoro - A Novel Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: pipi*/npi* Decay of Thymine in Water
Fabrizio Santoro

› Amphi Friedel

›11:10 (20min)

Brenner - Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and by ab initio methods.
Valérie Brenner

› Amphi Friedel

›11:30 (20min)

Carstensen - Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulated at the atomistic level
Ole Carstensen

› Amphi Friedel

›11:50 (20min)

Carbonnière - Vibrational computations beyond the harmonic approximation: from molecules to periodic systems
Philippe Carbonnière

› Amphi Friedel

›12:10 (2h10)

Déjeuner

› Déjeuner

›14:20 (40min)

Senent Diez - Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylen glycol and methyl isocyanate
Maria Luisa Senent Diez

› Amphi Friedel

›15:00 (20min)

Toro-Labbé - Some remarks on activation and relaxation processes in chemical relaxations: la merveilleuse équation de Marcus
Alejandro Toro-Labbé

› Amphi Friedel

›15:20 (20min)

Barone - The Virtual Multifrequency Spectrometer: status and perspectives of an undergoing project
Vincenzo Barone

› Amphi Friedel

›15:40 (30min)

Pause café

› Hall, Couloir ENSCP

›16:10 (20min)

Humbel - Valence bond theory and excited states
Stéphane Humbel

› Amphi Moissan

›16:10 (20min)

Scherlis - Spectroscopy and transport with TDDFT in real time
Damian Scherlis

› Amphi Friedel

›16:30 (20min)

Braïda - Ozone and other 1,3-dipole: toward a quantitative measure of diradical character
Benoît Braïda

› Amphi Moissan

›16:30 (20min)

De La Lande - Simulation of electron dynamics in polarizable environments
Aurélien de la Lande

› Amphi Friedel

›16:50 (20min)

Kalai - Range-separated double-hybrid approximations: inclusion of wavefunction theory at the short-range part
Caireddine Kalai

› Amphi Moissan

›16:50 (20min)

Capobianco - An effective quantum dynamics approach to charge transfer in molecular wires: the hole transfer in DNA
Amedeo Capobianco

› Amphi Friedel

›17:10 (20min)

Simon - Exploration des processus de fragmentation des HAP par dynamique moléculaire/DFTB
Aude Simon

› Amphi Moissan

›17:10 (20min)

Sanz Garcia - Analysing the Density-Based Index Behaviour in Photochemical Reactions within Post-HF and DFT Methods
Juan Sanz Garcia

› Amphi Friedel

›18:00 (2h)

Session Affiches

› Hall, Couloir ENSCP

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