The Challenge of d and f Electrons. Theory and Computation

Content: Quantum chemistry throughout the periodic table / Dennis R. Salahub and Michael C. Zerner --
Optimizations of the geometry of tetrahedral Ti(IV) complexes : a basis set and correlation study of tetrachlorotitanium and trichloromethyltitanium / Rodney L. Williamson and Michael B. Hall --
LCGTO-X[alpha] study on the agostic interaction in Cl₃TiCH₃ / N. Rösch and P. Knappe --
Chasing the elusive d electron with X-rays / Philip Coppens --
Modeling the structure and reactivity of transition metal hydride complexes : self-consistent field and complete active space self-consistent field studies / A. Dedieu and V. Branchadell --
Potential energy surface of olefin hydrogenation by Wilkinson catalyst : comparison between trans and cis intermediates / Nobuaki Koga and Keiji Morokuma --
Ab initio studies of transition metal dihydrogen chemistry / Edward M. Kober and P. Jeffrey Hay --
Activation of small molecules by transition metal atoms : theoretical interpretation of low-temperature experiments with Cu, Pd, and Pt atoms / O.A. Novaro --
Mechanism for H₂ dissociation on transition metal clusters and surfaces / Itai Panas, Per Siegbahn, and Ulf Wahlgren --
Reaction of methane with nickel(III) surface / Hong Yang and Jerry L. Whitten --
Calculations on transition metal complexes / Ernest R. Davidson --
Density functional theories in quantum chemistry : beyond the local density approximation / Axel D. Becke --
The LCGTO-X[alpha] method for transition metal model clusters : recent developments and applications / N. Rösch, P. Knappe, P. Sandl, A. Görling, and B.I. Dunlap --
Photoelectron spectroscopy and chemical bonding : valence bond model viewpoint / R.P. Messmer, P.A. Schultz, S.H. Lamson, C.H. Patterson, and H. Wang --
Transition metal diatomic and monocarbonyl molecules : an experimental viewpoint / W. Weltner, Jr. and R.J. Van Zee --
Spin density functional approach to the chemistry of transition metal clusters : Gaussian-type orbital implementation / J. Andzelm, E. Wimmer, and Dennis R. Salahub --
f Electron states in condensed matter / Jaime Keller and Carmen de Teresa --
Influence of chemical composition on heavy-electron behavior / H.R. Ott and Z. Fisk --
Response of local density theory to the challenge of f electron metals / M.R. Norman and A.J. Freeman --
Correlations in d and f electron systems / G. Stollhoff and P. Fulde --
Ab initio relativistic quantum chemistry of third-row transition elements and actinides / G.L. Malli --
Relativistic effective potentials in quantum Monte Carlo studies / Phillip A. Christiansen --
Relativistic effects on compounds containing heavy elements : the influence of kinetic energy on chemical bonds / T. Ziegler, J.G. Snijders, and E.J. Baerends --
Ground-state properties of heme complexes in model compounds and intact proteins / Frank U. Axe, Lek Chantranupong, Ahmad Waleh, Jack Collins, and Gilda H. Loew --
Atom-transfer reactivity of binuclear d⁸ complexes : photochemical and electrocatalytic reactions / David C. Smith and Harry B. Gray --
Spin coupling and electron delocalization in mixed-valence iron-sulfur clusters / Stephen F. Sontum, Louis Noodleman, and David A. Case --
Role of high- and low-spin electronic states in the Co(NH₃)₆²/³⁺ exchange reaction / Marshall D. Newton.