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Calculation of the first derivatives of Madelung constants with respect to cell lengths

โœ Scribed by H.D.B. Jenkins; K.F. Pratt

Book ID
107744882
Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
722 KB
Volume
13
Category
Article
ISSN
0010-4655

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๐Ÿ“œ SIMILAR VOLUMES

Analytical first derivatives of molecula
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โœ Cossi, Maurizio; Mennucci, Benedetta; Cammi, Roberto ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 964 KB

We present analytical expressions for the first derivatives of area and other geometrical quantities of polygonal tesserae defined on molecular surfaces. This is a necessary step in the calculation of free energy derivatives with respect to nuclear coordinates for molecular solutes, in the framework