C. Bauer

发表

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.

Andreas Hansen, S. Grimme, S. Ehrlich, 2017, Physical chemistry chemical physics : PCCP.

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

Gisbert Schneider, Andreas H. Göller, Christoph A. Bauer, 2019, Journal of Cheminformatics.

Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (−)‐Englerin A Mimetics

G. Schneider, T. Gudermann, R. Byrne, 2020, ChemMedChem.

Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine

S. Grimme, C. Bauer, 2015, European journal of mass spectrometry.

The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.

Andreas Hansen, S. Grimme, C. Bauer, 2017, Chemistry.

How to Compute Electron Ionization Mass Spectra from First Principles.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2016, The journal of physical chemistry. A.

Elucidation of electron ionization induced fragmentations of adenine by semiempirical and density functional molecular dynamics.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2014, The journal of physical chemistry. A.

Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics.

S. Grimme, C. Bauer, V. Ásgeirsson, 2016, Physical chemistry chemical physics : PCCP.

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites

Stefan Grimme, Philipp Pracht, Christoph Alexander Bauer, 2017, J. Comput. Chem..

Improved Technique for Electron Microscope Visualization of Yeast Membrane Structure

V. Herzog, C. Bauer, M. Bauer, 2001, Microscopy and Microanalysis.

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance

Johannes Kirchmair, Ningning Fan, Christoph Alexander Bauer, 2019, Molecular informatics.

First principles calculation of electron ionization mass spectra for selected organic drug molecules.

Stefan Grimme, Christoph Alexander Bauer, S. Grimme, 2014, Organic & biomolecular chemistry.

Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability

Andreas Schepky, Johannes Kirchmair, Jochen Kühnl, 2019, International journal of molecular sciences.

How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry

Christoph Alexander Bauer, C. Bauer, 2019, J. Chem. Inf. Model..

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

Gisbert Schneider, Andreas H Göller, G. Schneider, 2018, Molecular informatics.

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites

Philipp Pracht, S. Grimme, C. Bauer, 2017, J. Comput. Chem..

First principles calculation of electron ionization mass spectra for selected organic drug molecules.

S. Grimme, C. Bauer, 2014, Organic & biomolecular chemistry.