List of works by Christoph Alexander Bauer

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

scientific article published on 7 November 2017

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

scientific article published on 08 November 2019

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

scientific article published in 2022

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

scientific article

Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.

scientific article published on January 2015

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

scientific article published on 02 December 2014

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

scientific article published in November 2014

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

scientific article published on 25 November 2018

How to Compute Electron Ionization Mass Spectra from First Principles

scientific article published on 20 May 2016

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

scientific article published on 27 August 2019

Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules

scientific article published on 5 May 2017

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

scientific article published on 28 September 2019

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

scientific article published in December 2016

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

scientific article published on 3 November 2016

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