Computational Chemistry

Computational Chemistry, Volume 73, the latest release in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive overview of recent findings and trends from the last decade that covers various kinds of inorganic topics, from theoretical oriented supramolecular chemistry, to the quest for accurate calculations of spin states in transition metals.

Features comprehensive reviews on the latest developments in computational studies in inorganic chemistry Includes contributions from leading experts in the field of inorganic reaction mechanismsServes as an indispensable reference to advanced researchers in many related fields

1. Metal–metal interactions in binuclear cyclopentadienylmetal carbonyls: Extending insight from experimental work through computational studies R. Bruce King 2. Novel aspects of element–element bonds in main group chemistry Christina Poggel and Gernot Frenking 3. The beryllium bond M. Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta and José Elguero 4. Cation affinities throughout the periodic table Zakaria Boughlala, Célia Fonseca Guerra and F. Matthias Bickelhaupt 5. Stacking interaction potential energy surfaces of square–planar metal complexes containing chelate rings Jelena P. Blagojević Filipović, Michael B. Hall and Snežana D. Zarić 6. Quantitative descriptors of electronic structure in the framework of molecular orbital theory Serge I. Gorelsky 7. Toward accurate spin-state energetics of transition metal complexes Mariusz Radon 8. Structure and bonding in endohedral transition metal clusters Xiao Jin and John E. McGrady 9. Molecular modeling of transition metal and rare earth coordination compounds Peter Comba and Bodo Martin 10. Bifunctional aliphatic PNP pincer catalysts for hydrogenation: Mechanisms and scope Zhihong Wei and Haijun Jiao 11. Schrock vs. Fischer carbenes: A quantum chemical perspective Joonghee Won, Hoimin Jung, Manoj V. Mane, Joon Heo, Seongyeon Kwon and Mu-Hyun Baik 12. Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) review Ralph Puchta, Svetlana Begel and Rudi van Eldik 13. Molecular simulations of crystal growth: From understanding to tailoring Patrick Duchstein, Philipp Ectors and Dirk Zahn