Accurate and rapid prediction of pKa of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach
Author:
Affiliation:
1. Inorganic Systems Engineering
2. Department of Chemical Engineering
3. Faculty of Applied Sciences
4. Delft University of Technology
5. Delft
Abstract
Data-augmented high-throughput QM approach to compute pKa of transition metal hydride complexes with hDFT accuracy and low cost.
Funder
H2020 European Research Council
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05281G
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4. Status and Challenges of Density Functional Theory
5. Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes
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