a chemist s guide to density functional theory

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A Chemist S Guide To Density Functional Theory

Author : Wolfram Koch
ISBN : 3527299181
Genre : Science
File Size : 21. 42 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
ISBN : 3527306463
Genre :
File Size : 75. 51 MB
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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.

Principles And Applications Of Density Functional Theory In Inorganic Chemistry Ii

Author : N. Kaltsoyannis
ISBN : 9783540409663
Genre : Science
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It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Quantum Biochemistry

Author : Chérif F. Matta
ISBN : 9783527629220
Genre : Science
File Size : 30. 84 MB
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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).

Principles And Applications Of Density Functional Theory In Inorganic Chemistry I

Author : Nik Kaltsoyanis
ISBN : 3540218602
Genre : Science
File Size : 47. 72 MB
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Conceptual Density Functional Theory And Its Application In The Chemical Domain

Author : Nazmul Islam
ISBN : 9781351360234
Genre : Mathematics
File Size : 64. 52 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.

Chemical Modelling

Author : Alan Hinchliffe
ISBN : 9780854042432
Genre : Reference
File Size : 66. 67 MB
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Chemical Modelling; Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure properties and reactions of atoms molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 4 provides a review of the literature published from June 2003 to May 2005.

Advanced Organic Chemistry

Author : Francis A. Carey
ISBN : 9780387448992
Genre : Science
File Size : 44. 96 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
ISBN : 9781118503676
Genre : Science
File Size : 79. 23 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

Australian Journal Of Chemistry

Author :
ISBN : UOM:39015072614921
Genre : Chemistry
File Size : 72. 79 MB
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