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properties [2026/06/15 10:10] – [Molecular properties] 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)
-  * First- and second-order Kappa indices((L. H. Hall and L. B. Kier, "The molecular connectivity chi indexes and kappa shape indexes in structure‐property modeling." //Reviews in computational chemistry//, Wiley-VCH, **1991**: 367-422. [[https://doi.org/10.1002/9780470125793.ch9|doi:10.1002/9780470125793.ch9]])) (¹κ, ²κ)+
   * Molecular weight   * Molecular weight
   * Moments of inertia   * Moments of inertia
 +  * Promolecule electron density
 +
 +\\
  
 ===== Single-ion properties ===== ===== Single-ion properties =====
  
   * Continous shape measures((H. Zabrodsky, S. Peleg and D. Avnir, //J. Am. Chem. Soc.//, 1993, **115**, 8278–8289. [[https://doi.org/10.1021/ja00071a042|doi:10.1021/ja00071a042]])) ((H. Zabrodsky, S. Peleg and D. Avnir, //IEEE Trans. Pattern Anal. Mach. Intell.//, 1995, **17**, 1154–1166. [[https://doi.org/10.1109/34.476508|doi:10.1109/34.476508]])) ((M. Pinsky and D. Avnir, //Inorg. Chem.//, 1998, **37**, 5575–5582. [[https://doi.org/10.1021/IC9804925|doi:10.1021/IC9804925]])) (CShM)   * Continous shape measures((H. Zabrodsky, S. Peleg and D. Avnir, //J. Am. Chem. Soc.//, 1993, **115**, 8278–8289. [[https://doi.org/10.1021/ja00071a042|doi:10.1021/ja00071a042]])) ((H. Zabrodsky, S. Peleg and D. Avnir, //IEEE Trans. Pattern Anal. Mach. Intell.//, 1995, **17**, 1154–1166. [[https://doi.org/10.1109/34.476508|doi:10.1109/34.476508]])) ((M. Pinsky and D. Avnir, //Inorg. Chem.//, 1998, **37**, 5575–5582. [[https://doi.org/10.1021/IC9804925|doi:10.1021/IC9804925]])) (CShM)
-  * Visible solid angle+  * Visible solid angle((G. K. Gransbury, S. C. Corner, J. G. C. Kragskow, P. Evans, H. M. Yeung, W. J. A. Blackmore, G. F. S. Whitehead, I. J. Vitorica-Yrezabal, M. S. Oakley, N. F. Chilton, D. P. Mills, //J. Am. Chem. Soc.//, 2023, **145**, 22814–22825. [[https://doi.org/10.1021/jacs.3c08841|doi:10.1021/jacs.3c08841]])) 
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 +\\ 
 ===== References ===== ===== References =====
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  • Last modified: 2026/06/15 10:10
  • by Michael Böhme