properties

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properties [2026/06/15 10:15] – Michael Böhmeproperties [2026/06/24 11:30] (current) – [Molecular properties] Michael Böhme
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-====== Calculation ======+====== Calculation of Properties ======
  
-Besides shapeXT's abilities to render 3D molecular structures, it is able to calculate a certain amount of structural and molecular properties.+Besides shapeXT's abilities to render crystal structures and molecules, it is able to calculate a certain amount of structural and molecular properties. Here is a list of implemented properties and methods that can be calculated with shapeXT: 
 + 
 +\\
  
 ===== Molecular properties ===== ===== Molecular properties =====
  
-  * Atomic charges (QEq, QEq-H)+  * Atomic charges (QEq, QEq-H)((A. K. Rappe, W. A. Goddard III, //J. Phys. Chem.//, 1991, **95**, 3358–3363. [[https://doi.org/10.1021/j100161a070|doi:10.1021/j100161a070]]))
   * Bond angles and distances   * Bond angles and distances
   * Bond valence sum   * Bond valence sum
   * Chemical formula   * Chemical formula
   * CHN analysis   * CHN analysis
-  * Contact surface and void space +  * Contact surface, void space, and vdW surface 
-  * Dipole moment+  * Dipole moment (from atomic charges)
   * Molecular weight   * Molecular weight
   * Moments of inertia   * Moments of inertia
 +  * Promolecule electron density
  
 \\ \\
  • properties.1781518558.txt.gz
  • Last modified: 2026/06/15 10:15
  • by Michael Böhme