Feodor Lynen Research Fellow
Publications
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.
– J Chem Theory Comput
(2022)
18,
6370
(doi: 10.1021/acs.jctc.2c00578)
Towards understanding solvation effects on the conformational entropy of non-rigid molecules.
– Phys Chem Chem Phys
(2022)
24,
12249
(doi: 10.1039/d1cp05805c)
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
– Journal of chemical theory and computation
(2022)
18,
3174
(doi: 10.1021/acs.jctc.2c00239)
High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra
– Anal Chem
(2021)
93,
10688
(doi: 10.1021/acs.analchem.1c02244)
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships
– Journal of Physical Chemistry A
(2021)
125,
5681
(doi: 10.1021/acs.jpca.1c03463)
Calculation of absolute molecular entropies and heat capacities made simple
– Chemical Science
(2021)
12,
6551
(doi: 10.1039/d1sc00621e)
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.
– The Journal of Physical Chemistry A
(2021)
125,
4039
(doi: 10.1021/acs.jpca.1c00971)
Theoretical study on conformational energies of transition metal complexes.
– Phys Chem Chem Phys
(2021)
23,
287
(doi: 10.1039/d0cp04696e)
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