Ab initio metadynamics calculations of dimethylamine for probing pKb variations in bulk vs. surface environments
Author:
Affiliation:
1. Department of Chemical & Environmental Engineering
2. University of California-Riverside
3. Riverside
4. USA
5. Department of Chemistry
6. University of California-Irvine
7. Irvine
8. Materials Science & Engineering Program
Abstract
Free energy landscape obtained from ab initio metadynamics calculations for dimethylamine protonation at the air–water interface.
Funder
Division of Chemistry
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/D0CP03832F
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