UNIGE document Doctoral Thesis
previous document  unige:95356  next document
add to browser collection

Computing excited state properties of chromophores: a challenge for the computational chemist

Defense Thèse de doctorat : Univ. Genève, 2017 - Sc. 5081 - 2017/05/31
Abstract This thesis introduces the basic principles of quantum chemistry, photochemistry and the computation of molecular properties. The results of original research are divided in three parts. Each part is constructed around a common feature of those projects, including a specific theoretical introduction. The first part approaches the problem of modelling solvent effects for property calculations. It approaches more specifically the use of continuum models and frozen density embedding methods. The second part highlights the problem of computing charge transfer excitations. It starts with a short presentation of the failure of linear-response time-dependent density functional theory and is followed by the results of two projects involving the computation of charge-transfer like excitations. Finally, the last part approaches the case where multireference methods are necessary to compute properly the features of different potential energy surfaces.
Keywords Molecular propertiesComputationExcitation energiesExcited state propertiesCharge transferMulti-reference wave functionFrozen density embeddingSolvation
URN: urn:nbn:ch:unige-953562
Full text
Thesis (14.7 MB) - document accessible for UNIGE members only Limited access to UNIGE
Research group Groupe Wesolowski
(ISO format)
HUMBERT-DROZ, Marie. Computing excited state properties of chromophores: a challenge for the computational chemist. Université de Genève. Thèse, 2017. doi: 10.13097/archive-ouverte/unige:95356 https://archive-ouverte.unige.ch/unige:95356

464 hits



Deposited on : 2017-07-10

Export document
Format :
Citation style :