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Comparison between time-dependent and time-independent methods for the calculation of inter-system crossing rates [Elektronische Ressource] : application to uracil and its derivatives / vorgelegt von Mihajlo Etinski

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256 pages
Comparison between time-dependent andtime-independent methods for thecalculation of inter-system crossing rates:Application to uracil and its derivativesInaugural-DissertationzurErlangung des Doktorgrades derMathematisch-Naturwissenschaftlichen Fakult¨atder Heinrich-Heine-Universit¨at Dusseldo¨ rfvorgelegt vonMihajlo Etinskiaus Novi Sad (Serbien)D¨ usseldorf 2010Aus dem Institut fur¨ Theoretische Chemie und Computerchemieder Heinrich-Heine-Universit¨at Dusseldo¨ rfGedruckt mit Genehmigung derMathematisch-Naturwissenschaftlichen Fakult¨atder Heinrich-Heine-Universit¨at Dusseldo¨ rfProf. Dr. Christel M. MarianReferent:Jun.-Prof. Dr. J¨org TatchenKorreferent:Tag der mundlichen¨ Prufung:¨Hiermit versichere ich, die hier vorgelegte Arbeit eigenst¨ andig und ohne unerlaubteHilfe angefertigt zu haben. Die Dissertation wurde in der vorgelegten oder in ahnlic¨ herForm noch bei keiner Institution eingereicht. Ich habe keine erfolglosen Promotionsver-suche unternommen.D¨ usseldorf, den(Mihajlo Etinski)List of papers included in the thesis• Paper 1Electronic and vibrational spectroscopy of 1-methylthymine and its water clus-ters: The dark state survives hydrationMatthias Busker, Michael Nispel, Thomas H¨ aber, Karl Kleinermanns , Mihajlo Etinski,and Timo Fleig, Chem. Phys. Chem.
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Comparison between time-dependent and
time-independent methods for the
calculation of inter-system crossing rates:
Application to uracil and its derivatives
Inaugural-Dissertation
zur
Erlangung des Doktorgrades der
Mathematisch-Naturwissenschaftlichen Fakult¨at
der Heinrich-Heine-Universit¨at Dusseldo¨ rf
vorgelegt von
Mihajlo Etinski
aus Novi Sad (Serbien)
D¨ usseldorf 2010Aus dem Institut fur¨ Theoretische Chemie und Computerchemie
der Heinrich-Heine-Universit¨at Dusseldo¨ rf
Gedruckt mit Genehmigung der
Mathematisch-Naturwissenschaftlichen Fakult¨at
der Heinrich-Heine-Universit¨at Dusseldo¨ rf
Prof. Dr. Christel M. MarianReferent:
Jun.-Prof. Dr. J¨org TatchenKorreferent:
Tag der mundlichen¨ Prufung:¨Hiermit versichere ich, die hier vorgelegte Arbeit eigenst¨ andig und ohne unerlaubte
Hilfe angefertigt zu haben. Die Dissertation wurde in der vorgelegten oder in ahnlic¨ her
Form noch bei keiner Institution eingereicht. Ich habe keine erfolglosen Promotionsver-
suche unternommen.
D¨ usseldorf, den
(Mihajlo Etinski)List of papers included in the thesis
• Paper 1
Electronic and vibrational spectroscopy of 1-methylthymine and its water clus-
ters: The dark state survives hydration
Matthias Busker, Michael Nispel, Thomas H¨ aber, Karl Kleinermanns , Mihajlo Etinski,
and Timo Fleig, Chem. Phys. Chem., 9 (2008) 1570-1577
• Paper 2
Intersystem crossing and characterization of dark states in the pyrimidine nucle-
obases uracil, thymine, and 1-methylthymine
Mihajlo Etinski, Timo Fleig, and Christel M. Marian, J. Phys. Chem. A 113,
(2009) 11809-11816
• Paper 3
Ab initio investigation of the methylation and hydration effects on the electronic
spectrum of uracil and thymine
Mihajlo Etinski and Christel M. Marian, Phys. Chem. Chem. Phys. 12, (2010)
4915 - 4923
• Paper 4
Overruling the energy gap law: Fast triplet formation in 6-azauracil
Mihajlo Etinski and Christel M. Marian, submitted to Phys. Chem. Chem.
Phys.
List of related papers not included in the thesis
• Paper 5
Theoretical investigation of the excited states of 2-nitrobenzyl and 4,5-methylendioxy-
2-nitrobenzyl caging groups
Klaus Schaper, Mihajlo Etinski, and Timo Fleig, Photochem. Photobio. 85
(2009) 1075-1081
iiiI express my gratitude to Professor Dr. Christel Marian for her help to formulate
the subject of my thesis, exploration of which brought me a lot of intellectual excite-
ment. The collaboration with Professor Marian helped me to broaden my insights into
electronic spectroscopy and photophysics. I am grateful to Junior Professor Dr. J¨org
Tatchen for his support of my research. I would like to thank Dr. Timo
Fleig for his advice during the first part of my doctoral studies in Duesseldorf. I thank
Dr. Martin Kleinschmidt for help to interface the code written in C as a subroutine to
the VIBES program. Also, I am grateful to all experimentalists with whom I collabo-
rated: Professor Dr. Karl Kleinermanns, Priv. Doz. Dr. Klaus Schaper, Dr. Matthias
Busker, Dr. Michael Nispel and Dr. Thomas H¨ aber. I would like to thank all col-
leagues from the Institute of Theoretical and Computational Chemistry, and especially
to Dr. Susanne Salzmann, Dr. Stefan Knecht, Dr. Lasse Sørensen, Dr. Vidisha Rai-
Constapel, Kathleen Gollnisch, Dr. Stephan Raub, Karin Schuck and Klaus Eifert for
creating a friendly and creative atmosphere. I appreciate very much all help and con-
tinual support received from Professor Dr. Miljenko Peri´c and Professor Dr. Werner
Jakubetz.
iiiiv