Principles and applications of density functional theory in inorganic chemistry II / ed. by Kaltsoyannis N., McGrady J.E. - Berlin: Springer, 2004. - 243 p.: ill. - (Structure and bonding; 113). - ISBN 3-540-21861-0; ISSN 0081-5993  Место хранения:   02 | Отделение ГПНТБ СО РАН | Новосибирск

Contents

Agostic Interactions from a Computational Perspective: One Name, many Interpretations E. Clot, O. Eisenstein ....................................... 1 Computational Bioinorganic Chemistry R.J. Deeth .................................................. 37 Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods E. Ruiz ..................................................... 71 Computing the Properties of Materials from First Principles with SIESTA D. Sanchez-Portal, P. Ordejdn, E. Canadell ................. 103 The Performance of Hybrid Density Functionals in Solid State Chemistry F. Cora, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, R. Orlando ....................... 171 Author Index 101-113 .......................................... 233 Subject Index ................................................. 239