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 | 1511 | 2017 |
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 | 117* | 2016 |
Organic reactivity from mechanism to machine learning K Jorner, A Tomberg, C Bauer, C Sköld, PO Norrby Nature Reviews Chemistry, 1-16, 2021 | 114 | 2021 |
How to Compute Electron Ionization Mass Spectra from First Principles CA Bauer, S Grimme JOURNAL OF PHYSICAL CHEMISTRY A 21 (120), 3755-3766, 2016 | 114 | 2016 |
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 | 106 | 2017 |
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 | 59 | 2017 |
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 | 46 | 2014 |
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 | 42 | 2014 |
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 | 30 | 2015 |
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 | 25 | 2019 |
Unimolecular Decomposition Pathways of Negatively Charged Nitriles by Ab Initio Molecular Dynamics V Ásgeirsson, CA Bauer, S Grimme Phys. Chem. Chem. Phys., 2016 | 19 | 2016 |
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 | 17 | 2019 |
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths CA Bauer, G Schneider, AH Göller Mol. Inf., 2018 | 12 | 2018 |
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 | 9 | 2019 |
How to Model Inter-and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry CA Bauer Journal of chemical information and modeling, 2019 | 8 | 2019 |
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 | 7 | 2020 |
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 | 5 | 2017 |
An open-source framework for fast-yet-accurate calculation of quantum mechanical features E Caldeweyher, C Bauer, AS Tehrani Physical Chemistry Chemical Physics, 2022 | 3 | 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 |