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Doctoral thesis
English

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

Contributors

Humbert-Droz, Marie

Directors

Wesolowski, Tomasz Adam

Defense date

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 properties
  • Computation
  • Excitation energies
  • Excited state properties
  • Charge transfer
  • Multi-reference wave function
  • Frozen density embedding
  • Solvation

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

HUMBERT-DROZ, Marie. Computing excited state properties of chromophores: a challenge for the computational chemist. Doctoral Thesis, 2017. doi: 10.13097/archive-ouverte/unige:95356

Main files (1)

Thesis

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Technical informations

Creation

05/07/2017 16:55:00

First validation

05/07/2017 16:55:00

Update

15/03/2023 01:49:27

Status update

15/03/2023 01:49:26

Last indexation

13/05/2025 17:23:01
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