about
Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics.First principles calculation of electron ionization mass spectra for selected organic drug molecules.Elucidation of electron ionization induced fragmentations of adenine by semiempirical and density functional molecular dynamicsHow to Compute Electron Ionization Mass Spectra from First PrinciplesSkin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction ReliabilityALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening PerformanceHow to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum ChemistryGaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths
P50
Q40606861-049BCF18-8A84-4AEC-B52D-FEE77B7B2DE0Q41671071-566B36FD-BA9C-4459-B8D4-083571171D64Q46313384-BB0943A9-94E0-4C4C-9305-83322935BFF1Q47565726-A0C63DEF-8971-4A88-8B11-F2B1BF7FC393Q48052622-0E6E06D6-222F-4EBF-BD82-AB83221A1593Q50554679-E52417F7-47A4-4A41-830D-3528E115212FQ51584984-DB5D5B28-21CC-48CD-A9AC-3FCB1B906321Q85955153-303CED85-E6F6-43EA-8CB8-08D90DF2E4AEQ89356544-AAD9CBE4-D2BB-4D33-83B3-1B114A295192Q90381962-9D8920CF-8B40-403C-ABBC-CE805D103C72Q90997299-F9E98044-E5E0-4145-AEEA-0B496081222EQ92613329-AD357ACD-1D0B-437E-BD6A-B716D5EF90F0Q93358590-D62A91A0-0E98-4451-A45E-FAC808BEAB09
P50
description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Christoph Alexander Bauer
@en
Christoph Alexander Bauer
@nl
type
label
Christoph Alexander Bauer
@en
Christoph Alexander Bauer
@nl
prefLabel
Christoph Alexander Bauer
@en
Christoph Alexander Bauer
@nl
P31
P496
0000-0002-6035-6944