Principles and applications of density functional theory in inorganic chemistry I / ed. by Kaltsoyannis N., McGrady J.E. - Berlin; Heidelberg: Springer, 2004. - 194 p.: ill. - (Structure and bonding; 112). - ISBN 3-540-21860-2; ISSN 0081-5993  Место хранения:   02 | Отделение ГПНТБ СО РАН | Новосибирск

Contents

The Calculation of NMR Parameters in Transition Metal Complexes J.Autschbach ................................................. 1 Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory A.Rosa, G.Ricciardi, O.Gritsenko, E.J.Baerends .............. 49 Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis G.Ujaque, F.Maseras ........................................ 117 DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds J.N.Harvey ................................................. 151 Author Index 101-112 .......................................... 185 Subject Index ................................................. 191