| 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, C Bauer, S Ehrlich, A Najibi, S Grimme Physical Chemistry Chemical Physics 19 (48), 32184-32215, 2017 | 1703 | 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 | 143* | 2016 |
| Organic reactivity from mechanism to machine learning K Jorner, A Tomberg, C Bauer, C Sköld, PO Norrby Nature Reviews Chemistry 5 (4), 240-255, 2021 | 142 | 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 | 124 | 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 | 120 | 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 | 70 | 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 | 47 | 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 | 44 | 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 | 31 | 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), 59, 2019 | 29 | 2019 |
| 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 | 21 | 2019 |
| Unimolecular Decomposition Pathways of Negatively Charged Nitriles by Ab Initio Molecular Dynamics V Ásgeirsson, CA Bauer, S Grimme Phys. Chem. Chem. Phys., 2016 | 21 | 2016 |
| Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths CA Bauer, G Schneider, AH Göller Mol. Inf., 2018 | 13 | 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 39 (4), 1900103, 2020 | 11 | 2020 |
| How to model inter-and intramolecular hydrogen bond strengths with quantum chemistry CA Bauer Journal of Chemical Information and Modeling 59 (9), 3735-3743, 2019 | 9 | 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 15 (7), 566-570, 2020 | 8 | 2020 |
| An open-source framework for fast-yet-accurate calculation of quantum mechanical features E Caldeweyher, C Bauer, AS Tehrani Physical Chemistry Chemical Physics 24 (17), 10599-10610, 2022 | 6 | 2022 |
| 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 |
| Finding relevant retrosynthetic disconnections for stereocontrolled reactions O Wiest, C Bauer, P Helquist, PO Norrby, S Genheden Journal of Chemical Information and Modeling, 2024 | 1 | 2024 |
| QCEIMS 4.0 Installation Guide & Manual J Koopman, C Bauer, V Ásgeirsson, S Grimme | 1 | 2020 |
Stefan GrimmeProfessor Universität BonnVerified email at thch.uni-bonn.de
