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A Chemist S Guide To Density Functional Theory

Author: Wolfram Koch
Publisher: Wiley-VCH Verlag GmbH
ISBN: 9783527299188
Size: 41.73 MB
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Density functional theory (DFT) is a shooting star among quantum chemical techniques and has developed into a major player in the computational chemistry arena within only a decade. In particular, its excellent 'price/performance' ratio has stimulated an ever-growing number of DFT applications in almost all fields of chemistry. However, many use DFT programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strengths and weaknesses of this approach. This text is designed to bridge that gap and to guide the non-expert user through the minefield arising from an uncritical use of DFT methods. "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particulary 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 Ragu? Schleyer

A Chemists Guide To Density Functional Theory 3e

Author: W. Koch
Publisher:
ISBN: 9783527306466
Size: 79.95 MB
Format: PDF, Docs
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This popular guide to DFT is now completely updated and revised. After providing an overview of the theoretical background, a wide range of applications are discussed. A series of worked examples show how the theory is applied in practice. A CD with the ORCA program is included.

Handbook Of Computational Chemistry

Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 940070710X
Size: 23.62 MB
Format: PDF
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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.

Conceptual Density Functional Theory And Its Application In The Chemical Domain

Author: Nazmul Islam
Publisher: CRC Press
ISBN: 135136023X
Size: 77.21 MB
Format: PDF
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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.

Quantum Biochemistry

Author: Chérif F. Matta
Publisher: John Wiley & Sons
ISBN: 352762922X
Size: 76.30 MB
Format: PDF, Mobi
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Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).

Electronic Structure Calculations On Graphics Processing Units

Author: Andreas W. Goetz
Publisher: John Wiley & Sons
ISBN: 1118661788
Size: 77.56 MB
Format: PDF, Kindle
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Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.

Advanced Organic Chemistry

Author: Francis A. Carey
Publisher: Springer Science & Business Media
ISBN: 0387448993
Size: 78.51 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: 25.61 MB
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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

Computational Chemistry

Author: David Young
Publisher: John Wiley & Sons
ISBN: 0471458430
Size: 40.86 MB
Format: PDF, ePub, Docs
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A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.