Séminaires

19 pages

2017

Construction d'un pseudopotentiel transférable pour l'eau : Vers la dynamique de système en solution

Interplay of electronic correlation and metal-ligand delocalization in the spectroscopy of planar Cu2+ compounds

Non-Adiabatic Quantum Dynamics of [Re(CO)3(N,N)(L)]n+ complexes

Modelling Chemical Reactions of Open-Shell Species: From Spin-Forbidden Rate Theory to Dynamics

Band Gaps and Optical Spectra of Halogenated and Hydrogenated Graphenes

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