Rapid and accurate molecular deprotonation energies from quantum alchemy
Author:
Affiliation:
1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL)
2. Department of Chemistry
3. University of Basel
4. CH-4056 Basel
5. Switzerland
Abstract
Deprotonation energies calculated from alchemical electron density derivatives.
Funder
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06471K
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3. Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface
4. First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale
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