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Grants

TOPIC: Development and Application of Quantum Chemical Methods

Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence

2012-2016

P208/12/0559, Grant Agency of the Czech Republic

Abstract: The aim of this project is to develop, assess, and apply molecular dynamics (MD) methods suitable for interpretation and simulation of time-dependent
fluorescence spectra. For this purpose we plan to approximately include non-adiabatic and spin-orbit e ects to MD with surface hopping or local diabatization techniques.
We have studied non-adiabatic e fects in a previous project, now we plan mainly to apply the non-adiabatic MD also to complex systems employing the QM/MM technique. Finding a computationally tractable approximation for spin-orbit e ects in MD will be more dificult, since this topic is not much covered in the literature yet. These e ffects are certainly very important in many photochemical processes, in particular they for the basis of one fluorescence quenching mechanism. We plan to test the developed methods first
on small molecules, where a comparison with more rigorous treatments is available, then we would like to apply them to study fluorescence probes in biological membrane models and compare our results with the available experimental data.


https://www.rvvi.cz/cep?ss=detail&n=0&h=GAP208%2F12%2F0559

    doc. Mgr. PITTNER Jiří, Dr. rer. nat., DSc.

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 2015
    Fax: (+420) 286582307
    E-mail: jiri.pittneratjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~pittner
    Room: 102


http://www.rvvi.cz/cep?ss=detail&n=0&h=GAP208%2F12%2F0559


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