First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional

Document Details

Document Type
Pub Defense Publication
Publication Date
Dec 13, 2019
Source ID
10.1021/acs.jpclett.9b02913

Entities

People

  • Eric Borguet
  • Michael L. Klein
  • Ruiyu Wang
  • Vincenzo Carnevale

Organizations

  • National Science Foundation
  • Office of Basic Energy Sciences
  • Temple University
  • United States Army Research Laboratory