𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The use of density functional theory-based reactivity descriptors in molecular similarity calculations

✍ Scribed by Greet Boon; Frank De Proft; Wilfried Langenaeker; Paul Geerlings


Book ID
108312590
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
80 KB
Volume
295
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Reactivity and stability of aromatic car
✍ R. K. Roy; K. Choho; F. De Proft; P. Geerlings πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 85 KB

The reactivity of acetaldehyde and some aromatic aldehydes towards acid-catalysed oxygen-18 exchange reactions with H 2 O 18 was studied using the density functional theory (DFT)-based reactivity descriptors local softness and local hardness. Local softness is used to predict the preferable reactive

The calculation of magnetisabilities usi
✍ Aaron M. Lee; Susan M. Colwell; Nicholas C. Handy πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 680 KB

The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.