Article citationsMore>>

Zhou, M.-M. and Xiang, D. (2022) Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling. Materials, 15, Article No. 3873.
https://doi.org/10.3390/ma15113873

has been cited by the following article:

• TITLE: Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

  AUTHORS: Shintaro Suda, Atsunobu Tateno, Daisuke Nakane, Takashiro Akitsu

  KEYWORDS: Chemical Crystallography, Cambridge Structure Database, CIF, Hirshfeld Surface Analysis, Schiff Base

  JOURNAL NAME: International Journal of Organic Chemistry, Vol.13 No.2, June 16, 2023

  ABSTRACT: Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.