Prof. Vincenzo Barone
Scuola Normale Superiore, Pisa
Friday, January 17th, 2014 at 11:00:00 AM
Conference room Querzoli - LENS - via Nello Carrara 1 - Sesto Fiorentino (Florence)
Published on-line at 04:47:44 PM on Tuesday, December 3rd, 2013
Real And Virtual In Molecular Sciences: Scenes From A Dangerous Relationship
The impressive advances of computer power, effective and user friendly software and graphical interfaces are leading to the development of a new generation of v
The impressive advances of computer power, effective and user friendly software and graphical interfaces are leading to the development of a new generation of virtual tools able to deal effectively with the complex systems and phenomena of current interest in the study of molecular systems. Going from collections of numbers for oversimplified models toward vis-a-vis comparison between in silico and in vitro outcomes for real systems together with 3D renderings and natural interfaces should finally overcome the diffidence of experimentalists versus theoreticians mentioned in the title. Among those virtual instruments, we will be concerned here with the multifrequency spectrometer our groups is developing in the last few years, which allows vis-a-vis comparison of experimental spectra with their simulated counterparts and interpretation of the results in terms of the interplay among different well defined effects [1,2]. The main building blocks of this tool are, apart from powerful 3D pre- and post-processing tools, first-principle and semiempirical  models based on the density functional theory for the proper treatment of stereo-electronic effects, polarizable atomistic  and continuum  models to deal with environmental effects, and perturbative treatments for describing nuclear motions either beyond the harmonic level or involving more than one electronic state . In this presentation I will sketch the present status of the multifrequency spectrometer and the ongoing efforts toward increasing its range of application to chiroptical spectroscopies and to more complex environments. Some case studies will be selected to better illustrate the above concepts.
For further informations, please contact Prof. Diederik S. Wiersma.
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