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Christoph  Bauer
Christoph Bauer
Senior Scientist, Astra Zeneca, Gothenburg, Sweden
Verified email at astrazeneca.com
Title
Cited by
Cited by
Year
A Look at the Density Functional Theory Zoo with the Advanced GMTKN55 Database for General Main Group Thermochemistry, Kinetics and Noncovalent Interactions
L Goerigk, A Hansen, CA Bauer, S Ehrlich, A Najibi, S Grimme
Physical Chemistry Chemical Physics, 2017
9892017
How to Compute Electron Ionization Mass Spectra from First Principles
CA Bauer, S Grimme
JOURNAL OF PHYSICAL CHEMISTRY A 21 (120), 3755-3766, 2016
882016
Quantum Chemical Calculation of Electron Ioniza- tion Mass Spectra for General Organic and Inorganic Molecules
V Ásgeirsson, CA Bauer, S Grimme
Chemical Science, DOI:10.1039/C7SC00601B, 2017
792017
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure
SG Christoph Alexander Bauer, Andreas Hansen
Chemistry - A European Journal, 2016
78*2016
Organic reactivity from mechanism to machine learning
K Jorner, A Tomberg, C Bauer, C Sköld, PO Norrby
Nature Reviews Chemistry, 1-16, 2021
432021
Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics
CA Bauer, S Grimme
JOURNAL OF PHYSICAL CHEMISTRY A 49 (118), 11479-11484, 2014
432014
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
P Pracht, CA Bauer, S Grimme
Journal of Computational Chemistry, 10.1002/jcc.24922, 2017
392017
First principles calculation of electron ionization mass spectra for selected organic drug molecules
CA Bauer, S Grimme
ORGANIC & BIOMOLECULAR CHEMISTRY 43 (12), 8737-8744, 2014
352014
Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases uracil, thymine, cytosine, and guanine
CA Bauer, S Grimme
EUROPEAN JOURNAL OF MASS SPECTROMETRY 3 (21), 125-140, 2015
282015
Unimolecular Decomposition Pathways of Negatively Charged Nitriles by Ab Initio Molecular Dynamics
V Ásgeirsson, CA Bauer, S Grimme
Phys. Chem. Chem. Phys., 2016
152016
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
CA Bauer, G Schneider, AH Göller
Journal of Cheminformatics 11 (1), 1-16, 2019
132019
Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability
A Wilm, C Stork, C Bauer, A Schepky, J Kühnl, J Kirchmair
International Journal of Molecular Sciences 20 (19), 4833, 2019
102019
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths
CA Bauer, G Schneider, AH Göller
Mol. Inf., 2018
72018
N-Methylimidazolidin-4-one organocatalysts: gas-phase fragmentations of radical cations by experiment and theory
M Engeser, C Mundt, C Bauer, S Grimme
Journal of Mass Spectrometry 52 (7), 452-458, 2017
62017
ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance
N Fan, CA Bauer, C Stork, C de Bruyn Kops, J Kirchmair
Molecular informatics, 2019
52019
How to Model Inter-and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
CA Bauer
Journal of chemical information and modeling, 2019
32019
Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (−)‐Englerin A Mimetics
L Friedrich, R Byrne, A Treder, I Singh, C Bauer, T Gudermann, ...
ChemMedChem, 2020
22020
An open-source framework for fast-yet-accurate calculation of quantum mechanical features
E Caldeweyher, C Bauer, AS Tehrani
Physical Chemistry Chemical Physics, 2022
2022
Quantum Chemical Calculation of Electron Ionization Mass Spectra
C Bauer
University of Bonn, 2018
2018
Computational study on ruthenium anticancer complexes in the presence of Reactive Oxygen Species
C Bauer
uniwien, 2013
2013
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Articles 1–20