Name
Title | ||
|---|---|---|
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. |
Abstract | ||
|---|---|---|
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations. Molecular descriptors include atomic charges and different related descriptors as well as Fukui functions, hardness and softness. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1021/ci0255883 | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES |
Keywords | Field | DocType |
molecular descriptor | Molecular descriptor,Quantum,Electronegativity,Equalization (audio),Computational chemistry,Density functional theory,Mathematics | Journal |
Volume | Issue | ISSN |
43 | 2 | 0095-2338 |
Citations | PageRank | References |
6 | 0.87 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Patrick Bultinck | 1 | 57 | 11.34 |
| Wilfried Langenaeker | 2 | 19 | 3.69 |
| Ramon Carbó-Dorca | 3 | 199 | 28.14 |
| J P Tollenaere | 4 | 13 | 2.89 |