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Molecular electronegativity in density functional theory (VI)

✍ Scribed by Zhongzhi Yang; Changsheng Wang; Aoqing Tang


Publisher
SP Science China Press
Year
1998
Tongue
English
Weight
390 KB
Volume
41
Category
Article
ISSN
1674-7291

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Density functional theory and molecular
✍ Pavel Hobza; JiΕ™Γ­ Ε‘poner; TomΓ‘Ε‘ Reschel πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 774 KB

Density functional theory (DFT) methods, including nonlocal density gradient terms in the exchange and correlation energy functionals, were applied to various types of molecular clusters: H-bonded, ionic, electrostatic, and London. Reliable results on the structure and stabilization energy were obta