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Fifth International meeting :

"Mathematical Methods for Ab Initio Quantum Chemistry"

15-16 October 2009

Laboratoire J.A. Dieudonné
CNRS et Université de Nice - Sophia-Antipolis


videos are online here

Thursday, 15.10

Quantum chemical methods for the ro-vibrational Schrödinger equation (chairman Brian Sutcliffe)

12h30-15h30   Welcome buffet + Poster session

Yann Bouret and Patrick Cassam-Chenaď, CONVIVIAL: a graphical user interface for performing vibrational mean field configuration interactions (abstract, presentation_pcc, presentation_yb)
16h30-17h30   Attila Császár, Computational tools for high-resolution spectroscopy (abstract, presentation )

17h30-18h00   Coffee break

18h00-19h00   Daiqian Xie, Potential energy surfaces and predicted infrared spectra of van der Waals complexes (abstract, presentation )

19h30 Dinner

Friday, 16.10

Towards biological systems: new challenges (chairman
Patrick Cassam-Chenaď)

9h00-10h00   Fabrizio Santoro, Time dependent and time independent approaches to computational spectroscopy: toward complete spectra of realistic systems in condensed phases (abstract, presentation )

10h00-11h00   Isabelle Kleiner, Microwave spectroscopy of biomimetics molecules (abstract, presentation )

11h00-11h20   Coffee break

11h20-12h20   Michel Mons, laser spectroscopies of biomolecules in the gas phase (abstract, presentation )

12h45 Lunch

State of the art classical methods (chairman Yann Bouret)

14h30-15h30   Gabriel Stoltz, Computational Statistical Physics: A Mathematical Overview (abstract, presentation)

15h30-16h30   Jean-Philip Piquemal, Towards quantitative modelling of biological and complex systems using polarizable force fields (abstract, presentation )

16h30-17h00   Coffee Break

17h00-18h00   Krystyna Zakrzewska, Influence of Conformational Dynamics on the Exciton States of DNA (abstract, presentation )

18h00-19h00   Rodolphe Vuilleumier, Infrared spectra of small biomolecules from first-principle molecular dynamics simulations and effective normal mode analysis (abstract, presentation )