Computational Quantum Chemistry

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.

Produk Detail:

  • Author : Charles M. Quinn
  • Publisher : Elsevier
  • Pages : 237 pages
  • ISBN : 0080488536
  • Rating : 4/5 from 21 reviews
CLICK HERE TO GET THIS BOOKComputational Quantum Chemistry

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Charles M. Quinn
  • Publisher : Elsevier
  • Release : 28 February 2002
GET THIS BOOKComputational Quantum Chemistry

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

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Joseph J W McDouall
  • Publisher : Royal Society of Chemistry
  • Release : 09 November 2015
GET THIS BOOKComputational Quantum Chemistry

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

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Ram Yatan Prasad,Pranita
  • Publisher : CRC Press
  • Release : 10 March 2021
GET THIS BOOKComputational Quantum Chemistry

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

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Masoud Soroush
  • Publisher : Unknown Publisher
  • Release : 01 October 2018
GET THIS BOOKComputational Quantum Chemistry

Computational Quantum Chemistry: Applications to Polymerization Reactions consolidates extensive research results, couples them with computational fundamentals, and systematically presents them in a way that is ideal for researcher, industry professionals and students. The book provides inclusive coverage of various theoretical advances made over the past decade, giving readers access to the most up-to-date research, fundamentals and theory in a single volume. The content is rigorous, yet accessible, to graduate students and researchers who need a state-of-the-art reference on techniques in

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
  • Author : David B. Cook
  • Publisher : Courier Corporation
  • Release : 02 August 2005
GET THIS BOOKHandbook of Computational Quantum Chemistry

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Essentials of Computational Chemistry

Essentials of Computational Chemistry
  • Author : Christopher J. Cramer
  • Publisher : John Wiley & Sons
  • Release : 29 April 2013
GET THIS BOOKEssentials of Computational Chemistry

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.

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
  • Author : Ilya Prigogine,Stuart A. Rice
  • Publisher : John Wiley & Sons
  • Release : 09 September 2009
GET THIS BOOKNew Methods in Computational Quantum Mechanics

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success

Computational Chemistry

Computational Chemistry
  • Author : Errol G. Lewars
  • Publisher : Springer Science & Business Media
  • Release : 08 May 2007
GET THIS BOOKComputational Chemistry

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

Computational Organic Chemistry

Computational Organic Chemistry
  • Author : Steven M. Bachrach
  • Publisher : John Wiley & Sons
  • Release : 03 March 2014
GET THIS BOOKComputational Organic Chemistry

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new

Introduction to Computational Chemistry

Introduction to Computational Chemistry
  • Author : Frank Jensen
  • Publisher : John Wiley & Sons
  • Release : 14 December 2016
GET THIS BOOKIntroduction to Computational Chemistry

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

Quantum Computational Chemistry

Quantum Computational Chemistry
  • Author : Taku Onishi
  • Publisher : Springer
  • Release : 25 December 2018
GET THIS BOOKQuantum Computational Chemistry

This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
  • Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
  • Publisher : Elsevier
  • Release : 13 October 2011
GET THIS BOOKTheory and Applications of Computational Chemistry

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

Computational and Experimental Chemistry

Computational and Experimental Chemistry
  • Author : Tanmoy Chakraborty,Michael J. Bucknum,Eduardo A. Castro
  • Publisher : CRC Press
  • Release : 24 September 2013
GET THIS BOOKComputational and Experimental Chemistry

This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a

Reviews in Computational Chemistry

Reviews in Computational Chemistry
  • Author : Abby L. Parrill,Kenny B. Lipkowitz
  • Publisher : John Wiley & Sons
  • Release : 16 March 2017
GET THIS BOOKReviews in Computational Chemistry

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover