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
โฆ LIBER โฆ
Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates
โ Scribed by Dupuis, Michel; King, Harry F.
- Book ID
- 118018678
- Publisher
- American Institute of Physics
- Year
- 1978
- Tongue
- English
- Weight
- 747 KB
- Volume
- 68
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.436313
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