Theoretical and Computational Aspects of Magnetic Organic Molecules

Author: Sambhu N. Datta
Publisher: World Scientific
ISBN: 1908977221
Format: PDF, ePub, Mobi
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Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.

9th Congress on Electronic Structure Principles and Applications ESPA 2014

Author: Manuel F. Ruiz-Lopez
Publisher: Springer
ISBN: 3662492210
Format: PDF, Kindle
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This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Computational Aspects of Electric Polarizability Calculations

Author: George Maroulis
Publisher: IOS Press
ISBN: 9781586036430
Format: PDF, ePub, Docs
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Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.

Frontier Orbitals and Reaction Paths

Author: Kenichi Fukui
Publisher: World Scientific
ISBN: 9812795847
Format: PDF
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A collection of selected papers on the Frontier Orbital Theory, with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.

Modern Electronic Structure Theory

Author: D. R. Yarkony
Publisher: World Scientific
ISBN: 9812832114
Format: PDF, ePub, Docs
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Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Computational Aspects for Large Chemical Systems

Author: E. Clementi
Publisher: Springer Science & Business Media
ISBN: 3642931448
Format: PDF, ePub, Mobi
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1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing, in the limit, an exact solution to the Schroedinger equation. Because of well-known dif ficulties in system with more than about 50 electrons, the adopted ap proximations are generally rather crude. As examples of quantum chemical approximations we mention the total or partial neglects of electron correlation, the neglect of relativistic effects, the use of subminimal basis sets, the still present neglect of inner-core electrons in semi-empirical methods, the acceptance of the Born-Oppenheimer approximations, and so on. In general, the larger the system, in terms of the number of electrons, the cruder the approxima tion. In a way, the present status of quantum chemistry might appear as nearly paradoxical. Indeed, for small systems, where very accurate ex periments are often available, and therefore, there is not a great need to obtain (from quantum chemistry) predictions of new data but rather ,a theoretical interpretation of the existing data, we find increasi~gly powerful and reliable quantum chemical methods and techniques.

Structure Elucidation in Organic Chemistry

Author: Maria-Magdalena Cid
Publisher: John Wiley & Sons
ISBN: 3527664637
Format: PDF, ePub
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Intended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. Special emphasis is placed on NMR and its application to absolute configuration determination and the analysis of molecular interactions. Adopting a practical point of view, the author team from academia and industry guarantees both solid methodology and applications essential for structure determination, equipping experts as well as newcomers with the tools to solve any structural problem.

Introduction to Computational Chemistry

Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825950
Format: PDF
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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3