Laboratoire de Chimie et Physique Quantiques - UMR5626

Optoelectronic properties of organic/inorganic interfaces : a SCC-DFTB insight

Sébastien Nénon, Laboratoire de Chimie Théorique (Namur, Belgique)

Séminaire LCPQ
Salle de séminaire IRSAMC
In last decades, organic electronics has become a challenging area for the development of theoretical chemistry. In particular, the ab-initio modeling of (...)

Impact of the interface electrochemistry on the Li-battery performance : a first-step study towards multi-scale modeling

Marie-Liesse Doublet, Institut Charles Gerhardt (Montpellier)

Séminaire LCPQ
Salle de séminaire IRSAMC
Li-Ion batteries have become indispensable in the field of portable electronics and hybrid electric vehicles. If their high energy density is a major (...)

Simulations of tautomerism in DNA

Denis Jacquemin, CEISAM (Nantes)

Séminaire LCPQ
Salle 20 RC
The investigation of the tautomeric equilibria in guanine-sine base pairs is crucial to understand DNA’s mutations. In these tautomeric equilibria the bases pairs (...)

Présentations "flash" â€“ 2ème partie

Séminaire LCPQ
Salle de séminaire IRSAMC
14h-14h10 : Adel ALMOUKHLAATATI (groupe GMO) â€“ From the Methods of Relativistic Molecular Quantum (RMQ) Mechanics to Quantum Electrodynamics (QED) (...)

Présentations "flash" â€“ 1ère partie

Séminaire LCPQ
Salle 20 RdC
14h-14h10 : Thomas APPLENCOURT (groupe GMO) â€“ Les forces en QMC
14h10-14h20 : Vijay CHILKURI (groupe SEM) â€“ Model Hamiltonians and Double Exchange : An overview (...)

Magnetic properties of 4f and 5f compounds. Theoretical view.

Dayan Paez, LCPQ (Toulouse)

Séminaire LCPQ
Salle de séminaire IRSAMC

Quantitive Thermochemical Predictions (nearly) across the Periodic Table

Angela Wilson, University of North Texas (Denton, USA)

Séminaire LCPQ
Salle 20 RC

Bringing the chemistry back into computational chemistry : the subsystem DFT approach

Luuk Visscher, Amsterdam Center for Multiscale Modeling (Amsterdam, Pays-Bas)

Séminaire LCPQ
Salle de séminaire IRSAMC

Unitary group-adapted state-specific and state-universal multi-reference coupled cluster approach : formalisms and pilot applications

Debashish Mukherjee, Raman Center for Atomic, Molecular and Optical Sciences (Kolkata, Inde)

Séminaire LCPQ
Salle de séminaire IRSAMC
In this talk, I will discuss the formulations and implementations of State-Specific (SS) and State-Universal (SU) Multi-reference Coupled Cluster (MRCC) (...)

Calculating electronic optical activity with DFT / TDDFT : Mixed electric-magnetic linear response

Jochen Autschbach, University at Buffalo, State University of New York (Buffalo, New York, USA)

Séminaire LCPQ
Salle de séminaire IRSAMC
The seminar will cover some details of the formalism used to calculate dynamic mixed electric - magnetic linear response properties using TDDFT, without (...)