Fabian Bohle

Chemistry · Physical Sciences

16h-index3.4kcitations34works91.02yr avg
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Research Topics

Molecular spectroscopy and chirality(7), Spectroscopy and Quantum Chemical Studies(6), Crystallization and Solubility Studies(6), X-ray Diffraction in Crystallography(6), Catalytic C–H Functionalization Methods(4)

Publications34 total

grimme-lab/CENSO: v3.0.4
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
grimme-lab/CENSO: v3.0.5
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
grimme-lab/CENSO: CENSO v3.0.3
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
CREST—A program for the exploration of low-energy molecular chemical space
The Journal of Chemical Physics·2024· 364 citedOpen Access
Hydrocarbon Macrocycle Conformer Ensembles and <sup>13</sup>C‐NMR Spectra
Angewandte Chemie International Edition·2022· 20 citedOpen Access
Hydrocarbon Macrocycle Conformer Ensembles and <sup>13</sup>C‐NMR Spectra
Angewandte Chemie·2022· 1 citedOpen Access
Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in <scp>CCl<sub>4</sub></scp> solution
Journal of Computational Chemistry·2021· 16 cited
Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules
The Journal of Organic Chemistry·2021· 30 cited
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
The Journal of Physical Chemistry A·2021· 265 cited
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis
Angewandte Chemie·2020· 16 citedOpen Access
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis
Angewandte Chemie International Edition·2020· 28 citedOpen Access
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
The Journal of Physical Chemistry A·2020· 103 cited
The first microsolvation step for furans: New experiments and benchmarking strategies
The Journal of Chemical Physics·2020· 54 citedOpen Access
CCDC 1824416: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 1955601: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 1824417: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 1955600: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 1955599: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Physical Chemistry Chemical Physics·2020· 2.1k cited
Influencing the Self‐Sorting Behavior of [2.2]Paracyclophane‐Based Ligands by Introducing Isostructural Binding Motifs
Chemistry - A European Journal·2019· 13 citedOpen Access
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Frequent Co-authors

Stefan Grimme(29), Gregor Schnakenburg(8), Andreas Hansen(7), Andreas Gansäuer(6), Lucia Volbach(6), Niklas Struch(6), Filip Topić(6), Andreas Schneider(6), Kari Rissanen(6), Arne Lützen(6), Sebastian Ehlert(4), Hagen Neugebauer(4), Martin A. Suhm(4), Yongqiang Zhang(4), Philipp Pracht(3), Sebastian Spicher(3), Hannes C. Gottschalk(2), Anja Poblotzki(2), Muneerah Mogren Al‐Mogren(2), Jens Antony(2)