Pure and Applied Chemistry

Keyword detail

Articles with keyword "DFT"

Joslyn Yudenfreund Kravitz and Vincent L. Pecoraro
Synthetic and computational modeling of the vanadium-dependent haloperoxidases
2005, Vol. 77, Issue 9, pp. 1595-1605 [Details + Abstract] [Full text - pdf 298 kB]
Chunhai Zou, Christine Lepetit, Yannick Coppel and Remi Chauvin
Ring carbo-mers: From questionable homoaromaticity to bench aromaticity
2006, Vol. 78, Issue 4, pp. 791-811 [Details + Abstract] [Full text - pdf 1036 kB]
Josep M. Oliva, Douglas J. Klein, Paul von Ragué Schleyer and Luis Serrano-Andrés
Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks
2009, Vol. 81, Issue 4, pp. 719-729 [Details + Abstract] [Full text - pdf 1590 kB]
Winfried Plass
Vanadium haloperoxidases as supramolecular hosts: Synthetic and computational models
2009, Vol. 81, Issue 7, pp. 1229-1239 [Details + Abstract] [Full text - pdf 696 kB]
Matija Zlatar, Carl-Wilhelm Schläpfer, Emmanuel Penka Fowe and Claude A. Daul
Density functional theory study of the Jahn-Teller effect in cobaltocene
2009, Vol. 81, Issue 8, pp. 1397-1411 [Details + Abstract] [Full text - pdf 385 kB]