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A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program

✍ Scribed by Roberto Orlando; Roberto Dovesi; Piero Ugliengo; Carla Roetti; Victor R. Saunders


Book ID
117780734
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
508 KB
Volume
1
Category
Article
ISSN
1466-6049

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Quantum mechanical studies of environmen
✍ A. Pullman; H. Berthod; N. Gresh πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 380 KB

## ST0 3G SCF computations are used to determine the most favorable sites of water fixation and the lability of the bindin on the dimethyiphosphata anidn. A newly circuhr region of attraction fo7 water'surrounds ach of the anionic oxygens and a number of other possible hydr-tion sites ye found wit