Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Loon Tan, Sang; M. Jotani, Mukesh; R. T. Tiekink, Edward

doi:10.1107/s2056989019001129

Public

Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Published in Acta Crystallographica Section E Crystallographic Communications • Feb 5, 2019

Authors:

Sang Loon Tan

Mukesh M. Jotani

Edward R. T. Tiekink

Abstract

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the `crystallographer's tool', PLATON [Spek (2009). Acta Cryst...

Subject

Complement (music)

Crystal (programming language)

Atom (system on chip)

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!