Computational Chemistry (eBook, ePUB)

• Format: ePub

Produktbeschreibung

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 mechanisms - Serves as an indispensable reference to advanced researchers in many related fields

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Produktdetails

• Verlag: Elsevier Science & Techn.
• Seitenzahl: 558
• Erscheinungstermin: 20. Februar 2019
• Englisch
• ISBN-13: 9780128157299
• Artikelnr.: 55439063

Autorenporträt

Ralph Puchta, born in Munich (Germany), studied chemistry at the Friedrich-Alexander University Erlangen-Nuremberg and obtained in 2003 his Ph.D. in organic chemistry on a quantum chemical and experimental study in the field of supramolecular chemistry under the supervision of Tim Clark and Rolf W. Saalfrank. In 2004 he joined the team of Rudi van Eldik at the Institute for Inorganic Chemistry in Erlangen, working computationally on mechanistic problems in coordination chemistry. In addition, he continued his theoretical studies on supramolecular chemistry. Since his habilitation in 2013 he is Privatdozent at the Chair of Inorganic and Organometallic Chemistry in Erlangen, continuing his independent research and a number of national and international co-operations.

Inhaltsangabe

1. Metal-metal interactions in binuclear cyclopentadienylmetal carbonyls: Extending insight from experimental work through computational studiesR. Bruce King2. Novel aspects of element-element bonds in main group chemistryChristina Poggel and Gernot Frenking3. The beryllium bondM. Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta and José Elguero4. Cation affinities throughout the periodic tableZakaria Boughlala, Célia Fonseca Guerra and F. Matthias Bickelhaupt5. Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate ringsJelena P. Blagojevic Filipovic, Michael B. Hall and Snezana D. Zaric6. Quantitative descriptors of electronic structure in the framework of molecular orbital theory Serge I. Gorelsky7. Toward accurate spin-state energetics of transition metal complexesMariusz Radon8. Structure and bonding in endohedral transition metal clustersXiao Jin and John E. McGrady9. Molecular modeling of transition metal and rare earth coordination compoundsPeter Comba and Bodo Martin10. Bifunctional aliphatic PNP pincer catalysts for hydrogenation: Mechanisms and scopeZhihong Wei and Haijun Jiao11. Schrock vs. Fischer carbenes: A quantum chemical perspectiveJoonghee Won, Hoimin Jung, Manoj V. Mane, Joon Heo, Seongyeon Kwon and Mu-Hyun Baik12. Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) reviewRalph Puchta, Svetlana Begel and Rudi van Eldik13. Molecular simulations of crystal growth: From understanding to tailoringPatrick Duchstein, Philipp Ectors and Dirk Zahn