Download a chemists guide to density functional theory in pdf or read a chemists guide to density functional theory in pdf online books in PDF, EPUB and Mobi Format. Click Download or Read Online button to get a chemists guide to density functional theory in pdf book now. This site is like a library, Use search box in the widget to get ebook that you want.



A Chemist S Guide To Density Functional Theory

Author: Wolfram Koch
Publisher: John Wiley & Sons
ISBN: 3527802819
Size: 61.60 MB
Format: PDF, Docs
View: 504
Download and Read
"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 Ragu? 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.

A Chemist S Guide To Density Functional Theory

Author: Wolfram Koch
Publisher: Wiley-VCH
ISBN: 9783527304226
Size: 69.36 MB
Format: PDF, ePub, Mobi
View: 985
Download and Read
"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.

A Chemists Guide To Density Functional Theory 3e

Author: W. Koch
Publisher:
ISBN: 9783527306466
Size: 70.63 MB
Format: PDF, Kindle
View: 4303
Download and Read
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.

Density Functional Theory Of Atoms And Molecules

Author: Robert G. Parr
Publisher: OUP USA
ISBN: 0195092767
Size: 57.47 MB
Format: PDF, Mobi
View: 1215
Download and Read
Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.

Conceptual Density Functional Theory And Its Application In The Chemical Domain

Author: Nazmul Islam
Publisher: CRC Press
ISBN: 135136023X
Size: 54.34 MB
Format: PDF, ePub, Mobi
View: 7746
Download and Read
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.

Essentials Of Computational Chemistry

Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 13.11 MB
Format: PDF, ePub
View: 4405
Download and Read
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer
ISBN: 3540370722
Size: 60.72 MB
Format: PDF, ePub, Mobi
View: 3454
Download and Read
Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Computational Chemistry

Author: David Young
Publisher: John Wiley & Sons
ISBN: 0471458430
Size: 36.13 MB
Format: PDF, Mobi
View: 1898
Download and Read
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

Theory And Applications Of Computational Chemistry

Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Size: 14.71 MB
Format: PDF, ePub, Docs
View: 971
Download and Read
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Handbook Of Computational Chemistry

Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400707118
Size: 14.88 MB
Format: PDF, Kindle
View: 1557
Download and Read
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.