Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations

Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)

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Physics & Astronomy

Chemical Compounds

Engineering & Materials Science