35) Isabel Eder
Trajectory Surface Hopping Simulations of the Sub-Picosecond Photodynamics of Thiol-2-Thiocytosine
01.03.2024
34) Oleksandra Zhuvarel
Theoretical Investigation of the Charge-transfer States in the DNA Sequences
29.02.2024
33) Paul Karrer
Symmetry Analysis for a Linear Vibronic Coupling Model of SO3 based on CASSCF and TDDFT
29.02.2024
32) Vera Brieskorn
Machine Learning Based Force Field Parameterization for a Manganese-Oxo Complex
09.11.2023
31) Patrick Lechner
Effect of Protonation on the Jahn-Teller Isomerism in a Manganese Cubane Water Oxidation Catalyst
30.10.2023
30) Laurens van Dam
Computtational Screening of the Novel TADF Emitters
18.09.2023
29) Isabel Eder
Potential Energy Surfaces of Singlet and Triplet Excited States of Thiol-2-Thiocytosine
11.09.2023
28) Nóra Kovács
The Ligand Field Splitting Qualities of Strong and Weak Field Ligands
15.02.2023
27) Nóra Kovács
Improved Excited-State Dynamics Simulation of Near-Infrared-Emitting Vanadium(III) Complexes with the Combination of CASSCF and CASPT2
23.01.2023
26) Jan Brossette
First Principles Simulations on the Water
Oxidation Reaction of a Ruthenium Dyad
05.12.2022
25) Philipp Fischer
Investigation of the Orientation of a Light Harvester in a Phopholipid Bilayer using Molecular Dynamic Simulations
30.09.2022
24) Nóra Kovács
Excited-State Dynamics Simulation of Near-Infrared-Emitting Vanadium(III) Complexes
13.05.2022
23) Theres Friesacher
MolTag Lab Rotation
28.01.2022
22) Sara Tkaczyk
Excited States Study of a c-Myc G-Quadruplex with an Intercalated Merocyanine Probe
17.11.2021
21) Benjamin Nagl
Investigation of Absorption and Emission
Spectra of the Redox Active Complex
ReSSppy
21.10.2021
20) Laurin Pollesböck
Aminolactonization of Exocyclic Olefins:
A Mechanistic Study
29.04.2021
19) Vera Brieskorn
Testing the Applicability of Linearly corrected Dipole Moments in a Linear Vibronic coupling Model
19.04.2021
18) Johann Dorn
Excited State Potential Energy Surface
Exploration of Potential CO and NO Donor
Complex [Mo(Cp)(NO)(CO)2]
16.02.2021
17) Julia Franz
Investigation of the Absorption Spectra of Two Redox Active Dithio Rhenium-complexes
07.02.2021
16) Thomas Knoll
Excited State Dynamics of Luminescent V(III) Complex
19.12.2020
15) Robert Strothmann
Initial Conditions Sampling to Setup a Excited State Dynamics QM/MM Study of Spiropyran Derivative
15.10.2020
14) Benedict Braunsfeld
Mass Spectra Prediction
14.09.2020
13) Lukas Brandfellner
Studying Pyrrole in an Electric Field
07.09.2020
12) Chiara Luna Onorati
Theoretical Investigation of the Ligand Exchange and Deactivation Energetics in the [Ru(tpy)(bpy)] and [Ru(tpy)(dppz)] Catalysts
22.07.2020
11) Richard Jacobi
Investigations on the Interaction and Electron Transfer between the [Ru(bpyC17(bpy2]+2 Complex inserted in a Lipid Membrane and Ascorbate
22.03.2020
10) Stephan Reichl
The Lord of NNMT - A Mathematician's Journey Through Organic Chemistry
25.12.2019
9) Anna Karina Bäck
Supramolecular Arrangement of Tetracarboxylic Acids and its Properties: Energy, Planarity, Rotation
30.09.2019
8) Anna Karina Bäck
Analysis of Electronic Excitations in two Transition Metal Complexes, [Re(bpyS-S)(py)(CO)3]+ and [Ir(ppy)2(bpyS-S)]+
15.07.2019
7) Maximilian Xaver Tiefenbacher
Performance analysis of quantum chemistry programs on a vector processor
01.07.2019
6) Gediminas Pazera
Comparison of Hopping Algorithms to be used in Excited State Machine
Learning Molecular Dynamics
01.07.2019
5) Florian Jörg
Development of a Neural Network for Tyrosine
01.03.2019
4) Lisa Panzenböck
Development of a Neural Network for Tyrosine
01.03.2019
3) Dóra Vörös
Ultrafast Excited-State Decays in α-Diimine Transition Metal Complexes investigated with Linear Vibronic Coupling model within the Surface Hopping dynamics approach
11.02.2019
2) András Szabadi
The Importance of Quantum Effects in PtBr 26 While Using an LVC Hamiltonian
20.01.2019
1) Leopold Lindenbauer
Exact Simulations including Explicit Laser Pulses on a 1-Dimensional Model System of Pyrrole
07.01.2019