[PDF] Special Issue On The Applications Of Density Functional Theory eBook

Author : Delano Pun Chong
Publisher : World Scientific
Page : 344 pages
File Size : 27,14 MB
Release : 1995
Category : Mathematics
ISBN : 9789810231606

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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

Author : Nazmul Islam
Publisher : CRC Press
Page : 404 pages
File Size : 43,19 MB
Release : 2018-06-13
Category : Mathematics
ISBN : 1351360248

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In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Author : Mihai V. Putz
Publisher : Springer
Page : 197 pages
File Size : 26,8 MB
Release : 2013-01-18
Category : Science
ISBN : 3642327532

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The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Author : Giovanni B. Andreozzi
Publisher : Edizioni Nuova Cultura
Page : 216 pages
File Size : 50,84 MB
Release : 2015-09-03
Category : Reference
ISBN : 8868125439

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Rome is proud to host the eighth edition of the European Conference on Mineralogy and Spectroscopy (ECMS 2015). This is a welcome back, after the starting point of this conference cycle in Rome (1988) and following editions held in Berlin (1995), Kiev (1996), Paris (2001), Vienna (2004), Stockholm (2007) and Potsdam (2011). The Rome 2015 conference will hopefully reflect the philosophy of previous conferences and provide a common forum to present new ideas, concepts and results related to mineral spectroscopy. It will also offer an opportunity for students and young scientists to meet and interact with established, well-known scientists. The conference deals with mineralogy, spectroscopy and related fields of science, bringing together both theoretically and experimentally oriented scientists and providing an opportunity to share ideas and learn from one another. The ECMS 2015 is housed in the headquarters of the National Research Council, and consists of three days of oral presentations and two days of poster sessions. Keynote lectures will be presented by Frank C. Hawthorne, Laurence Galoisy, Robert D. Shannon, Giancarlo Della Ventura, Bjorn Winkler and Catherine McCammon. This volume is the joint effort of all conference participants largely coming from Europe, but also from America, Asia and Australia. It contains 100 contributions, many of which present experimental results and applications based on new or well-established analytical techniques, while others highlight theoretical and computational approaches to our better understanding of short-range and long-range structures of minerals and materials. We are very grateful for the constant support of Francesco Di Benedetto (publicity chair), Sabrina Nazzareni (treasurer) and our scientific advisory board: Danilo Bersani, Giuseppe Cruciani, Michele Dondi, Ulf Hålenius, Monika Koch-Müller, Roberta Oberti, Henrik Skogby and Sergio Speziale. Without the generous sponsoring from the Società Italiana di Mineralogia e Petrologia (SIMP), Italian National Research Council (CNR) and Periodico di Mineralogia and the support of Sapienza Università di Roma, it would have been very difficult to organize this meeting and this volume. We also appreciate the sponsorship and scholarship grant from the European Mineralogical Union (EMU) and the International Union of Crystallography (IUCr), and contributions from private companies (Bruker, Geologica, Gemmoraman, Masterstones, PANalytical). Thanking all participants for coming in the Eternal City, we wish you all a stimulating, informative and enjoyable conference and offer a sincere welcome to the ECMS 2015. Giovanni B. Andreozzi and Ferdinando Bosi Co-chairmen On behalf of the Organizing Committee