Feodor Lynen Research Fellow
Publications
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)
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
– Journal of chemical theory and computation
(2020)
16,
7044
(doi: 10.1021/acs.jctc.0c00877)
Extended tight‐binding quantum chemistry methods
– WIREs Computational Molecular Science
(2020)
11,
ARTN e01493
(doi: 10.1002/wcms.1493)
Automated exploration of the low-energy chemical space with fast quantum chemical methods
– Physical chemistry chemical physics : PCCP
(2020)
22,
7169
(doi: 10.1039/c9cp06869d)
A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules
(2019)
(doi: 10.26434/chemrxiv.8326202)
A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules
(2019)
(doi: 10.26434/chemrxiv.8326202.v1)
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.
– Journal of Computer-Aided Molecular Design
(2018)
32,
1139
(doi: 10.1007/s10822-018-0145-7)
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
– Angewandte Chemie International Edition
(2017)
56,
14763
(doi: 10.1002/anie.201708266)
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