Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

  1. Cuny, J.
  2. Cerda Calatayud, J.
  3. Ansari, N.
  4. Hassanali, A.A.
  5. Rapacioli, M.
  6. Simon, A.
Journal:
Journal of Physical Chemistry B

ISSN: 1520-5207 1520-6106

Year of publication: 2020

Volume: 124

Issue: 34

Pages: 7421-7432

Type: Article

DOI: 10.1021/ACS.JPCB.0C04167 GOOGLE SCHOLAR