Habilitation Theses
2) Philipp MarquetandMolecules and light
19.06.2017
1) Leticia González
Analysis and Control of Unimolecular Chemical Reactions by Quantum Simulations
31.05.2004
PhD Theses
32) Michael SahreModelling of Stability Trends in Chemical Space via Alchemical Energy Decomposition
06.09.2024
31) Nadja Katharina Singer
Computer-Aided Investigation and Rational Design of Photosensitive Compounds for Ion Channels and Transporters
15.04.2024
30) Ludwig Schwiedrzik
The role of Jahn-Teller effects in homogeneous water oxidation catalysis
27.10.2023
29) Moritz Heindl
Excited state simulations in the presence of laser fields using linear vibronic coupling potentials
01.04.2022
28) Davide Avagliano
Simulation of Light-Control DNA Binding and Damage
04.06.2021
27) Julia Westermayr
Machine Learning for Excited-State Molecular Dynamics Simulations
24.09.2020
26) Sandra Gómez
Nuclear Quantum Effects on the Excited State Dynamics of Polyatomic Molecules
30.08.2019
25) Martina De Vetta
Computational Models of Photosensitizers to be used in Photodynamic Therapy: from assisted Delivery to Light Activation
25.02.2019
24) Maximilian Menger
Development of Multiscale Models for the Static and Dynamic Description of Photoinduced Processes in Embedded Systems
18.01.2019
23) Francesco Talotta
Excited-state Mechanisms and Dynamics of the Ruthenium Nitrosyl Complex Trans-[RuCl(NO)(Py)4]2+
21.12.2018
22) Patrick Zobel
Ultrafast Intersystem Crossing Dynamics In Organic Molecules
29.06.2018
21) Clemens Rauer
A Quantum Study on Nucleobase Dimerization leading to DNA Photodamage: A Singlet or Triplet Reaction Path?
24.01.2018
20) Michael Gastegger
Artificial Intelligence in Theoretical Chemistry
04.09.2017
19) Federico Manuel Latorre
Quantum Chemical Investigation towards Raman Enhancement Effects
12.04.2017
18) Sebastian Mai
Excited-State Dynamics of Nucleobase Analogues
24.10.2016
17) Leon Freitag
Quantum Chemical Studies on Electronic Structure and Photodynamics of Ruthenium Complexes
18.11.2015
16) Martin Richter
Femtosecond Dynamics of DNA/RNA Nucleobases after UV Excitation including Spin-Orbit Couplings
10.10.2014
15) Rana Obaid
Competing Light Induced Molecular Torsions: Molecular Symmetry, Quantum Chemistry and Dynamical Simulations
12.05.2014
14) Daniel Kinzel
Photoisomerization versus Photodissociation of a Chiral Fluoroethylene Derivative. Quantum Chemistry, Dynamics and Control
24.04.2013
13) Stephan Kupfer
Computational Characterization of Novel Solar Light-Harvesting dyes and Electron-Transfer Systems
19.02.2013
12) Mariana Assmann
Multidimensional Dynamics and Laser Control in the Presence of Conical Intersections
17.12.2012
11) Daniel Escudero Masa
Spectroscopy and Photochemistry of Transition Metal Complexes: A Quantum Chemical Study
04.07.2011
10) Veronica Leyva
The excited State Intramolecular Hydrogen Transfer Mechanism of Ortho-Nitrobenzaldehyde: A Quantum Chemical and Molecular Dynamics Study
30.04.2011
9) Guillermo Pérez-Hernández
Light-Triggered Unidirectional Molecular Rotors: Theoretical Investigations on Conformational Dynamics and Laser Control
01.12.2010
8) Shireen Alfallah
Quantum Dynamics of Photochemical Model Reactions via Conical Intersections
30.06.2010
7) Ricardo Matute
Estudio Teórico de la Estructura Electrónica y de los Mecanismos de Tautomería Lactama-Lactima en Bilinas de Fitocromo
30.06.2010
6) David Ambrosek
Quantum Optimal Control of Bond Selective Separation of Ligands from Organometallic Molecules
28.09.2007
5) Mohamed Shibl
Mechanisms of double Proton Tautomerization & Quantum Control of Tautomerism in Enantiomers by Light
31.10.2006
4) Nadia Elgohobashi
Theory of using Few-Cycle IR and UV Laser Pulses to Control the Orientation and Selective Dissociation of Hydrogen-Bonded Anions
31.05.2005
3) Dominik Kröner
Theory of Selective Preparation of Enantiomers by Laser Pulses
30.06.2003
2) Jürgen Full
Ultrafast Photodissociation Dynamics of η5-CpMn(CO)3 (Cymantrene): Theory for Analysis and Control
31.10.2002
1) Markus Oppel
Quantenchemische und Quantendynamische Rechnungen zur Schwingungsanregung und Photodissoziation von HNO3 durch ultrakurze Laserpulse
30.04.1998
Diploma/Master Theses
40) Isabel EderPhotophysical Properties of Square-planar Pt(II) Complexes from Monomers to Oligomers
25.09.2024
39) Patrick Lechner
Investigation of the Photodynamics of [Ru(tbbpy)2(N HSB)]2+
26.06.2024
38) Vera Brieskorn
Time-dependent Study of Light-induced Hapticity changes in [RuCpBz]+ using Theoretical Techniques
26.04.2024
37) Philipp Fischer
Exploring Chromophore Orientation and Photophysical Properties of BOPHY-BA in an Organic Thin Film by Classical and Quantum Simulations
16.02.2024
36) Jan Brossette
In Silico Investigation of Zirconocene-catalyzed Etherification Reactions: The Role of Triflate Ligands
17.11.2023
35) Leopold Lindenbauer
Investigating a Molybdenum Complex using a Density Matrix Renormalization Group Method
21.07.2023
34) Sascha Mausenberger
Extending Equivariant Message Passing Neural Networks for Excited States
23.02.2023
33) Laurin Pollesböck
Synthesis of 1,4-Dicarbonyl via [3,3]-Sulfonium Rearrangement: Computational Investigation and Application to Heterocycle Formation
13.07.2022
32) Richard Jacobi
Computational Investigation of Förster Resonance Energy Transfer of a Chromophore/Photosensitizer Pair Embedded in a Lipid Bilayer
22.12.2021
31) Julia Franz
Two Triplet Minima are better than One - Uncovering the Relaxation Mechanism of Photo-activated [Re I(CO)3(bpy)(S-S bpy)]+.
13.12.2021
30) Emilio Lorini
Testing the Impact of MM Description and Sampling Modes in Excited States QM/MM Calculations
18.10.2021
29) Maximilian Xaver Tiefenbacher
Neural Network Acceleration Techniques applied to SchNet
14.06.2021
28) Anna Karina Bäck
Laser-induced Photodissociation of Heteroleptic Transition Metal Complexes: A Theoretical Challenge
19.05.2021
27) Robert Strothmann
Mechanistic Investigation of Photocleavable Linkers to Peptides
04.05.2021
26) Dóra Vörös
The Excited State Intramolecular Hydrogen Transfer Mechanism of ortho-Nitrobenzaldehyde
12.11.2020
25) Nadja Katharina Singer
Predicting Enantiomeric Excess in a Cross-Coupling Reaction with Machine Learning
13.09.2019
24) Ludwig Schwiedrzik
New Machine Learning Models for Predicting the Performance of MOFs in Post-Combustion Carbon Capture
30.01.2019
23) Lea Ibele
Computational study of the temporal evolution of the excited state character in the photoexcited adenine oligonucleotide
27.09.2018
22) Isolde Sandler
Theoretical investigation of the photodissociation of solvated phenol
13.03.2018
21) Davide Avagliano
Computational study of acetone ultrafast electronic relaxation from Rydberg states
15.12.2017
20) Maximilian Meixner
The role of π stacking and hydrogen bonding for delocalization of electronic excitation in double-stranded B-DNA
23.10.2017
19) Moritz Heindl
Excited state dynamics of 5,6-dihydroxyindole, a eumelanin building block in water and methanol
15.09.2017
18) Solène Oberli
Quantum control of rovibrational dynamics by shaped-dump laser pulses
12.08.2014
17) Michael Gastegger
De-novo enzyme design for olefin metathesis
18.12.2013
16) Christoph Bauer
Computational study on ruthenium anticancer complexes in the presence of Reactive Oxygen Species
04.11.2013
15) Clemens Rauer
Ab initio molecular dynamics study of the relaxation of purine after UV excitation considering singlet-triplet interactions
16.05.2013
14) David Ferro
Efectos Geométricos y Conformacionales de la Excitación Electrónica en Compuestos Carbonílicos Simples: Interpretación QTAIM
31.08.2012
13) Sebastian Mai
The role of triplet states in the excited states dynamics of sulphur dioxide
11.07.2012
12) Martin Thomas
Application of Real-Time Time-Dependent Density Functional Theory to the Calculation of Surface-Enhanced Raman Scattering
30.05.2012
11) Anna Hauser
Theoretical investigations of α, β unsaturated pentadiene acid and the interaction with small gold clusters
22.03.2012
10) Leon Freitag
The hydrogen dissociation in dimethylfluoroethylene (DMFE): a high accuracy quantum chemical study
30.09.2011
9) S. M. Minhaz Ud-Dean
Laser Induced Dynamics of a Model for Enzyme Inhibitors with Multiple Photoswitchable Groups
15.08.2011
8) Caroline von Eiff
Potential energy surface sampling of ortho-Nitrobenzaldehyde 1:2 water complexes using Monte Carlo simulations
08.04.2011
7) Martin Richter
Semiclassical molecular dynamics including spin-orbit coupling and field induced state hopping
30.09.2010
6) Stephan Kupfer
Quantum simulations for light induced cis/trans moleculare switches
16.12.2009
5) Mariana Assmann
Theoretical studies of the conformations and dynamics of 2-cyclopentylidene-tetrahydrofuran
30.07.2009
4) Hartmut Preuß
Theoretical investigation of haptotropic molecular switches controlled by strong laser pulses
20.03.2009
3) Daniel Kinzel
A theoretical study of the thermal rearrangement of cis- and trans-pinane
06.06.2008
2) Guillermo Pérez-Hernández
Potential energy surfaces, associated nuclear vibrational eigenfunctions and corresponding eigenenergies in FHF-. A three dimensional study
31.01.2007
1) Imed Mehdaoui
Quantentheorie zur Laserpuls-kontrollierten Zündung chiraler molekularer Motoren: Modellsimulationen fuer (4-Methyl-cyclohexyliden)fluormethan
30.04.2003
Bachelor Theses
49) Hannah RiedmüllerComputational Design of the (±)-Progesterone Analogs: Mechanistic Study of Key Cationic Polyene Cyclization Step
04.09.2024
48) Hanna Radatz
The Excited States Dynamics of the Molecular Ruby [Cr(ddpd)2]3+ calculated by CASSCF and CASSCF/CASPT2.
22.12.2023
47) Felix Proché
Examining the Effects of Silica-glass Interactions on the Excited States of 4-Dimethylamino-4'-Nitrostilbene
25.04.2023
46) Christoph Klösch
Computational Investigation of the Thermal Z/E-Isomerization of Arylazopyrazoles
30.09.2022
45) Yener Fetisleam
Computational Study of [3,3]-Sigmatropic Rearrangements in Sulfonium Imines
27.09.2022
44) David Lehrner
Linear Vibronic Coupling/Molecular Mechanics Parameter for Multiconfigurational Self-consistent Field Calculations
27.09.2022
43) Isabel Eder
Computational Probing of the Substituent’s Electronic Effects on the Temperature-Dependent Non-Radiative Decay of [Ru(bpy)3]2+
08.09.2022
42) Oleksandra Zhuvarel
Theoretical Investigation of Effects of Photoexcitation on Solvation Structure of Organic Molecules
25.08.2022
41) Nóra Kovács
Optimizing Ligand-Field Splitting and Simulating Excited-State Dynamics in Near-Infrared-Emitting Vanadium(III) Complexes
27.04.2022
40) Friedrun Hampl
Machine Learning for the Excited-State Dynamics of Acetaldehyde
28.02.2022
39) Mona Maria Hämmerle
Excited State Deactivation of 5,6-Dihydroxyindole in the Presence of Bulk Solvation
30.09.2021
38) Julia Minghua Liu
Computational Study of the Acid-Catalyzed Rearrangement Reaction between Ynamide and Vinyl Sulfoxide
30.09.2021
37) Peter Börzsei
Excited States and Dissociation of Cis, Cis, Trans- Diamminediazidodihydroxoplatinum(IV)
27.09.2021
36) Tina Rajkovic
Computational Comparison among Regeneration Mechanisms of a Manganese Vanadium Oxide Water Oxidation Catalyst
14.09.2021
35) Alexander Seitner
Computational Studies on DNA Binding Properties of Pyridine-Spiropyran (pyBIPS)
26.04.2021
34) Belmin Abidovic
Computational Study of Platinum-based Drug Candidates for Photodynamic Cancer Therapy
26.04.2021
33) Elena Afanaseva
The first activation step after photoexcitation of a nickel complex for carbon dioxide reduction
08.02.2021
32) Anastasia Andreeva
Effects of Jahn-Teller Distortions on the Structure and Properties of an Activated Manganese Vanadium Oxide Water Oxidation Catalyst
17.06.2020
31) Marcus Holzer
Spectral Signatures of the Oxidation States of a Manganese Vanadium Oxide Cluster, a Promising Water Oxidation Catalyst
26.03.2020
30) Mikhail Seregin
Computational Investigation of the intersystem crossing in photoactive BODIPY derivatives
16.01.2020
29) Vera Brieskorn
Theoretical Investigation of the Water Oxidation Mechanism on a Mn-V Cluster
09.01.2020
28) Dario Stolba
Excited state dynamics of a rhenium carbonyl diimine imidazole complex bound to tryptophan
26.09.2019
27) Sascha Mausenberger
Computational excited state characterization of promising blue emitters
26.09.2019
26) Maximilian Krisch
Theoretical study on the redox properties of aniline and a water oxidation catalyst
26.09.2019
25) Dimitra Bella-Velidou
Quantum dynamics simulation in low-lying Rydberg states of acetone
04.07.2019
24) Simon Kropf
Developing a Parameterization method for Linear Vibronic Coupling models for Surface Hopping
07.01.2019
23) Anna Karina Bäck
Surface hopping dynamics of CH2NH2+ and its uses for machine-learning
30.09.2018
22) Alexander Fischer
Transition states in a de-novo enzyme catalysed metathesis reaction
07.09.2018
21) Lisa Panzenböck
Excited State Relaxation Mechanism of 2-Methoxy-3-Methyl-Naphthalene
11.06.2018
20) Dóra Vörös
The Excited-State Mechanism of 5-Methyl-Isoquinoline-Thione
11.06.2018
19) Anett Kovács
Molecular Dynamics Study on Cisplatin's Preference of Guanine over Adenine
19.02.2018
18) Elias Leutgeb
Thermodynamical Observations Regarding New Reactions of KP1019
30.01.2018
17) Johann Dorn
Electronic Structure and Excitations of Metal(I) Tricarbonyl Diimine and Ru(II) Trisdiimine complexes
08.01.2018
16) Dekai Dong
Computation of Absorption Spectra of Novel [RuII(bpyC17)(bpm)2]2+ Complex in Water and in Membrane
01.10.2017
15) Moritz Zelenka
Excited-State Dynamics in a Photoactive Rhenium Complex
28.09.2017
14) Patricia Wolf
Excited-State Potential Energy Surface Exploration and Dynamics Simulations of 2-Selenouracil
30.01.2017
13) Ludwig Schwiedrzik
Photochemistry of the Cyclobutane Cytosine Dimer in the Singlet Manifold
29.09.2016
12) Konrad Martinek
Testing the Accuracy of Adiabatic Elimination in the Simulation of Multiphoton Processes
06.09.2016
11) Lea Ibele
Computational Investigation of the Absorption and Fluorescence Spectra of KP1796
28.06.2016
10) Marius Bittermann
Diffusion of Methylene Blue and a Methylene Blue Derivative through Lipid Membranes: A Molecular Dynamics Study
26.11.2015
9) Isolde Sandler
Quantum chemical calculations on indazole and methyl-indazole ruthenium and osmium complexes
26.11.2015
8) Jakob Niedermüller
A theoretical study of the photophysics of keto-5-bromocytosine
28.10.2015
7) Moritz Heindl
Theoretical Investigation of the Absorption Spectrum of 2-Nitronaphthalene
12.08.2015
6) Daphne Del Carmen Kolland
Influence of explicit aqueous solvent on the stabilization of 8-Aza-adenine tautomers
14.07.2015
5) Julia Westermayr
Influence of η²-complexes on the ring-closing metathesis reaction catalysed by an artificially designed enzyme
08.07.2015
4) Neptun Yousefi
Tautomers of 8-Aza-Adenine
06.11.2014
3) Markus Pötzlberger
Simulation of Photoionization via Adiabatic Elimination
20.08.2014
2) Shushu Kong
Theoretical study of the photochemistry of 2,3-oxa-bicyclo[2.2.2]octa-5,7-diene
30.11.2006
1) Jorge Fallas
Substituent effects in heterocyclic aromatic molecules: A theoretical characterization of pyridine derivates
31.07.2006