Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

Pracht, Philipp; Bannwarth, Christoph Nils (Corresponding author)

Washington, DC : ACS (2022)
Journal Article

In: Journal of chemical theory and computation : JCTC
Volume: 18
Issue: 10
Page(s)/Article-Nr.: 6370-6385


  • Department of Chemistry [150000]
  • Chair of Macromolecular Chemistry [154610]
  • Junior Professorship of Theoretical physical chemistry of large molecules [157230]