Project

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Ab initio modeling of radiationless decay and non-adiabatic phenomena in large molecules

English title Ab initio modeling of radiationless decay and non-adiabatic phenomena in large molecules
Applicant Tapavicza Enrico
Number 125467
Funding scheme Fellowships for prospective researchers
Research institution Department of Chemistry University of California, Irvine
Institution of higher education Institution abroad - IACH
Main discipline Physical Chemistry
Start/End 01.02.2009 - 31.07.2010
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Keywords (6)

radiationless decay; non-adiabatic coupling; excited state; TDDFT; fluorescence; time-dependent density functional theory

Lay Summary (English)

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Lay summary
There is a dire need in experimental and theoretical chemistry for first principles methods to predict excited-state decay rates for large molecules. Such a method is required for instance for the interpretation of vibronic spectra of single molecules or to describe decay processes of molecular assemblies present in nano devices or biomolecular complexes. At present, no model exists to predict decay rates for larger molecules purely on the basis of parameter-free ab initio calculations.In this project we want to develop a robust and general method to predict radiationless decay rates of molecules in the 100 atom regime and apply it to systems of current scientific or technological interest. The method should be based on parameter-free electronic structure theory and formulated in a general way so as to be valid for different regimes of non-adiabatic decay.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

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