Computational Chemistry

Provides an easy to understand overview on developments in computational studies in inorganic chemistry over the past decade

Rudi van Eldik (Volume editor), Ralph Puchta (Volume editor)

9780128157282

Hardback, published 19 February 2019

558 pages
22.9 x 15.1 x 3.2 cm, 0.95 kg

Approx.542 pages

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. Blagojevic Filipovic, Michael B. Hall and Snežana D. Zaric 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

Subject Areas: Materials science [TGM], Organic chemistry [PNN], Inorganic chemistry [PNK]