Ab initio metadynamics calculations of dimethylamine for probing pKb variations in bulk vs. surface environments

• DOI: 10.1039/d0cp03832f
• Publication Date: 2020-11-04T12:15:49Z
• Authors: Sohag Biswas; Hyuna Kwon; Kelley C. Barsanti; Nanna Myllys; James N. Smith; Bryan M. Wong
• Keywords: Metadynamics; Dimethylamine

Free energy landscape obtained from <italic>ab initio</italic> metadynamics calculations for dimethylamine protonation at the air–water interface.