DFG Research Fellow
Publications
Double-Bridging Increases the Stability of Zinc(II) Metal-Organic Cages
J Am Chem Soc
(2024)
146
30958
(doi: 10.1021/jacs.4c09742)
Tensor Train Optimization for Conformational Sampling of Organic Molecules
(2024)
(doi: 10.26434/chemrxiv-2024-jjns1)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
(2024)
(doi: 10.48550/arxiv.2408.08174)
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
J Phys Chem B
(2024)
128
3145
(doi: 10.1021/acs.jpcb.4c00104)
CREST-A program for the exploration of low-energy molecular chemical space.
The Journal of Chemical Physics
(2024)
160
114110
(doi: 10.1063/5.0197592)
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level.
J Chem Phys
(2023)
159
064801
(doi: 10.1063/5.0159367)
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
The Journal of Physical Chemistry Letters
(2023)
14
4440
(doi: 10.1021/acs.jpclett.3c00494)
Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction.
J Am Chem Soc
(2023)
145
2354
(doi: 10.1021/jacs.2c11265)
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods.
Journal of Chemical Theory and Computation
(2022)
18
6370
(doi: 10.1021/acs.jctc.2c00578)
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
Physical chemistry chemical physics : PCCP
(2022)
24
12249
(doi: 10.1039/d1cp05805c)
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