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A Chemist S Guide To Density Functional Theory

Author: Wolfram Koch
Publisher: John Wiley & Sons
ISBN: 3527802819
Size: 20.55 MB
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"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Quantentheorie Der Molek Le

Author: Joachim Reinhold
Publisher: Springer-Verlag
ISBN: 3658094109
Size: 24.11 MB
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Das Verständnis der quantentheoretischen Ursachen der Moleküleigenschaften steht im Mittelpunkt dieser Einführung. Kompakt und verständlich gelingt es dem Autor, den Leser von den mathematischen und physikalischen Grundlagen der Quantenmechanik hin zu einem grundlegenden Verständnis der Moleküleigenschaften zu führen. Zahlreiche Beispiele machen die Darstellung anschaulich und helfen dem Leser bei der Erarbeitung des Stoffes.

Conceptual Density Functional Theory And Its Application In The Chemical Domain

Author: Nazmul Islam
Publisher: CRC Press
ISBN: 135136023X
Size: 75.78 MB
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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.

Handbook Of Computational Chemistry

Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 940070710X
Size: 23.38 MB
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This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.

Advanced Organic Chemistry

Author: Francis A. Carey
Publisher: Springer Science & Business Media
ISBN: 0387448993
Size: 35.79 MB
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The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.

The Chemistry Of Contrast Agents In Medical Magnetic Resonance Imaging

Author: Andre S. Merbach
Publisher: John Wiley & Sons
ISBN: 1118503678
Size: 41.15 MB
Format: PDF, Kindle
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Magnetic Resonance Imaging (MRI) is one of the most importanttools in clinical diagnostics and biomedical research. The numberof MRI scanners operating around the world is estimated to beapproximately 20,000, and the development of contrast agents,currently used in about a third of the 50 million clinical MRIexaminations performed every year, has largely contributed to thissignificant achievement. This completely revised and extended secondedition: Includes new chapters on targeted, responsive, PARACEST andnanoparticle MRI contrast agents. Covers the basic chemistries, MR physics and the most importanttechniques used by chemists in the characterization of MRI agentsfrom every angle from synthesis to safety considerations. Is written for all of those involved in the development andapplication of contrast agents in MRI. Presented in colour, it provides readers with truerepresentation and easy interpretation of the images. A word from the Authors: Twelve years after the first edition published, we areconvinced that the chemistry of MRI agents has a bright future. Byassembling all important information on the design principles andfunctioning of magnetic resonance imaging probes, this book intendsto be a useful tool for both experts and newcomers in the field. Wehope that it helps inspire further work in order to create moreefficient and specific imaging probes that will allow materializingthe dream of seeing even deeper and better inside the livingorganisms. Reviews of the First Edition: "...attempts, for the first time, to review the whole spectrumof involved chemical disciplines in thistechnique..."—Journal of the American Chemical Society "...well balanced in its scope and attention to detail...a valuableaddition to the library of MR scientists..."—NMR inBiomedicine