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--- properties [2025/01/27 13:15] – removed - external edit (Unknown date) 127.0.0.1
+++ properties [2026/06/24 11:30] (current) – [Molecular properties] Michael Böhme
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+====== Calculation of 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 =====
+  * 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 valence sum
+  * Chemical formula
+  * CHN analysis
+  * Contact surface, void space, and vdW surface
+  * Dipole moment (from atomic charges)
+  * Molecular weight
+  * Moments of inertia
+  * Promolecule electron density
+\\
+===== 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)
+  * 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]]))
+\\
+===== References =====