Computational Chemistry

Computational Chemistry Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Computational Chemistry book. This book definitely worth reading, it is an incredibly well-written.

Computational Chemistry

Errol G. Lewars
Computational Chemistry Book PDF

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 53,9 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

Get Book

Computational Chemistry by Errol G. Lewars Pdf

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Frontiers in Computational Chemistry

Zaheer Ul-Haq,Jeffry D. Madura
Frontiers in Computational Chemistry Book PDF

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Page : 372 pages
File Size : 51,8 Mb
Release : 2017-02-22
Category : Science
ISBN : 9781681081670

Get Book

Frontiers in Computational Chemistry by Zaheer Ul-Haq,Jeffry D. Madura Pdf

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Essentials of Computational Chemistry

Christopher J. Cramer
Essentials of Computational Chemistry Book PDF

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 46,8 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

Get Book

Essentials of Computational Chemistry by Christopher J. Cramer Pdf

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.

Introduction to Computational Chemistry

Frank Jensen
Introduction to Computational Chemistry Book PDF

Author : Frank Jensen
Publisher : John Wiley & Sons
Page : 664 pages
File Size : 43,5 Mb
Release : 2016-12-14
Category : Science
ISBN : 9781118825952

Get Book

Introduction to Computational Chemistry by Frank Jensen Pdf

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

Theory and Applications of Computational Chemistry

Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Theory and Applications of Computational Chemistry Book PDF

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 50,6 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

Get Book

Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

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

Annual Reports in Computational Chemistry

Anonim
Annual Reports in Computational Chemistry Book PDF

Author : Anonim
Publisher : Elsevier
Page : 436 pages
File Size : 41,7 Mb
Release : 2015-11-29
Category : Science
ISBN : 9780444636829

Get Book

Annual Reports in Computational Chemistry by Anonim Pdf

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings

Computational Chemistry of Solid State Materials

Richard Dronskowski
Computational Chemistry of Solid State Materials Book PDF

Author : Richard Dronskowski
Publisher : John Wiley & Sons
Page : 300 pages
File Size : 41,5 Mb
Release : 2008-01-08
Category : Science
ISBN : 9783527612291

Get Book

Computational Chemistry of Solid State Materials by Richard Dronskowski Pdf

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Computational Quantum Chemistry

Ram Yatan Prasad,Pranita
Computational Quantum Chemistry Book PDF

Author : Ram Yatan Prasad,Pranita
Publisher : CRC Press
Page : 715 pages
File Size : 53,9 Mb
Release : 2021-03-10
Category : Science
ISBN : 9781000344691

Get Book

Computational Quantum Chemistry by Ram Yatan Prasad,Pranita Pdf

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

Computational Quantum Chemistry

Joseph J W McDouall
Computational Quantum Chemistry Book PDF

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
Page : 284 pages
File Size : 46,6 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782625865

Get Book

Computational Quantum Chemistry by Joseph J W McDouall Pdf

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Machine Learning in Chemistry

Hugh M Cartwright
Machine Learning in Chemistry Book PDF

Author : Hugh M Cartwright
Publisher : Royal Society of Chemistry
Page : 564 pages
File Size : 41,5 Mb
Release : 2020-07-15
Category : Science
ISBN : 9781839160240

Get Book

Machine Learning in Chemistry by Hugh M Cartwright Pdf

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

Computational Chemistry

David Young
Computational Chemistry Book PDF

Author : David Young
Publisher : John Wiley & Sons
Page : 408 pages
File Size : 55,7 Mb
Release : 2004-04-07
Category : Science
ISBN : 9780471458432

Get Book

Computational Chemistry by David Young Pdf

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.

Computational Quantum Chemistry

Charles M. Quinn
Computational Quantum Chemistry Book PDF

Author : Charles M. Quinn
Publisher : Elsevier
Page : 237 pages
File Size : 45,6 Mb
Release : 2002-02-28
Category : Science
ISBN : 9780080488530

Get Book

Computational Quantum Chemistry by Charles M. Quinn Pdf

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 46,9 Mb
Release : 2008-05-20
Category : Science
ISBN : 9783540773047

Get Book

Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Modern Quantum Chemistry

Attila Szabo,Neil S. Ostlund
Modern Quantum Chemistry Book PDF

Author : Attila Szabo,Neil S. Ostlund
Publisher : Courier Corporation
Page : 480 pages
File Size : 55,6 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134598

Get Book

Modern Quantum Chemistry by Attila Szabo,Neil S. Ostlund Pdf

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Computational Quantum Chemistry

Masoud Soroush
Computational Quantum Chemistry Book PDF

Author : Masoud Soroush
Publisher : Elsevier
Page : 384 pages
File Size : 47,6 Mb
Release : 2018-10-16
Category : Science
ISBN : 9780128159842

Get Book

Computational Quantum Chemistry by Masoud Soroush Pdf

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering