Computational chemistry
著者
書誌事項
Computational chemistry
（Advances in inorganic chemistry / edited by Rudi van Eldik and Colin D. Hubbard, v. 73）
Academic Press , Elsevier, 2019
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
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 Mo, Manuel Yanez, Ibon Alkorta and Jose Elguero4. Cation affinities throughout the periodic tableZakaria Boughlala, Celia 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
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