|
|||||
|
|
Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study |
|
| Authors: | Prof. Xabier Lopez Prof. Mario Piris Dr. Jon M. Matxain Dr. Fernando Ruipérez Prof. Jesus M. Ugalde |
| Affiliation: | 1. Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi (Spain), Fax: (+34)?943‐015‐270;2. IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Euskadi (Spain) |
| Abstract: | |
| Keywords: | ab initio calculations computer chemistry correlation energy electronic structure radicals |