Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory

Document Details

Document Type
Pub Defense Publication
Publication Date
May 17, 2022
Source ID
10.1021/acs.jpclett.2c01026

Entities

People

  • Aditya Nandy
  • Akash Bajaj
  • Heather J. Kulik
  • Yael Cytter

Organizations

  • Alfred P. Sloan Foundation
  • American Association for the Advancement of Science
  • Burroughs Wellcome Fund
  • Division of Graduate Education
  • Massachusetts Institute of Technology
  • National Nuclear Security Administration
  • Office of Naval Research
  • United States Department of Energy