Computational Chemistry

Computational Chemistry

1st Edition - February 19, 2019

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  • Editors: Rudi van Eldik, Ralph Puchta
  • Hardcover ISBN: 9780128157282
  • eBook ISBN: 9780128157299

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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.

Key Features

  • 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


Chemists interested in classical inorganic chemistry, computational chemists interested in the application of their methods to various kinds of applied inorganic chemistry

Table of Contents

  • 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

Product details

  • No. of pages: 558
  • Language: English
  • Copyright: © Academic Press 2019
  • Published: February 19, 2019
  • Imprint: Academic Press
  • Hardcover ISBN: 9780128157282
  • eBook ISBN: 9780128157299

About the Serial Volume Editors

Rudi van Eldik

Rudi van Eldik
Rudi van Eldik was born in Amsterdam (The Netherlands) in 1945 and grew up in Johannesburg (South Africa). He received his chemistry education and DSc degree at the former Potchefstroom University (SA), followed by post-doctoral work at the State University of New York at Buffalo (USA) and the University of Frankfurt (Germany). After completing his Habilitation in Physical Chemistry at the University of Frankfurt in 1982, he was appointed as Professor of Inorganic Chemistry at the Private University of Witten/Herdecke in 1987. In 1994 he became Professor of Inorganic and Analytical Chemistry at the University of Erlangen-Nürnberg, from where he retired in 2010. At present he is Professor of Inorganic Chemistry at the Jagiellonian University in Krakow, Poland, and Visiting Professor of Inorganic Chemistry at the N. Copernicus University in Torun, Poland. His research interests cover the elucidation of inorganic and bioinorganic reaction mechanisms, with special emphasis on the application of high pressure thermodynamic and kinetic techniques. In recent years his research team also focused on the application of low-temperature rapid-scan techniques to identify and study reactive intermediates in catalytic cycles, and on mechanistic studies in ionic liquids. He is Editor of the series Advances in Inorganic Chemistry since 2003. He serves on the Editorial Boards of several chemistry journals. He is the author of over 880 research papers and review articles in international journals and supervised 80 PhD students. He has received honorary doctoral degrees from the former Potchefstroom University, SA (1997), Kragujevac University, Serbia (2006), Jagiellonian University, Krakow, Poland (2010), University of Pretoria, SA (2010), and Ivanovo State University of Chemistry and Technology, Russia (2012). He has developed a promotion activity for chemistry and related experimental sciences in the form of chemistry edutainment presentations during the period 1995-2010. In 2009 he was awarded the Federal Cross of Merit (‘Bundesverdienstkreuz’) by the Federal President of Germany, and the Inorganic Mechanisms Award by the Royal Society of Chemistry (London). His hobbies include music, hiking, jogging, cycling and motor-biking. He is the father of two and grandfather of four children.

Affiliations and Expertise

University of Erlangen-Nurnberg, Germany; Professor of Inorganic Chemistry, Jagiellonian University in Krakow, Poland

Ralph Puchta

Ralph Puchta
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.

Affiliations and Expertise

University of Erlangen-Nuremberg, Germany

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  • ZakariaBoughlala Fri Jun 21 2019

    Great Volume

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