Computational Quantum Chemistry II The Group Theory Calculator

Written By Charles M. Quinn
Computational Quantum Chemistry II   The Group Theory Calculator
  • Publsiher : Elsevier
  • Release : 26 July 2010
  • ISBN : 9780080455204
  • Pages : 196 pages
  • Rating : 4/5 from 21 reviews
GET THIS BOOKComputational Quantum Chemistry II The Group Theory Calculator


Read or download book entitled Computational Quantum Chemistry II The Group Theory Calculator written by Charles M. Quinn which was release on 26 July 2010, this book published by Elsevier. Available in PDF, EPUB and Kindle Format. Book excerpt: Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science. The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication. * A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology * A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems * Valuable companion for instructors, designers and students * Contains powerful calculators that are simple to use and do not require detailed knowledge for their application

Computational Quantum Chemistry II The Group Theory Calculator

Computational Quantum Chemistry II   The Group Theory Calculator
  • Author : Charles M. Quinn,Patrick Fowler,David Redmond
  • Publisher : Elsevier
  • Release Date : 2010-07-26
  • Total pages : 196
  • ISBN : 9780080455204
GET BOOK

Summary : Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to ...

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
  • Author : David B. Cook
  • Publisher : Courier Corporation
  • Release Date : 2005-08-02
  • Total pages : 805
  • ISBN : 9780080455204
GET BOOK

Summary : 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....

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Joseph J W McDouall
  • Publisher : Royal Society of Chemistry
  • Release Date : 2015-11-09
  • Total pages : 284
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

Computational Quantum Mechanics

Computational Quantum Mechanics
  • Author : Joshua Izaac,Jingbo Wang
  • Publisher : Springer
  • Release Date : 2019-04-02
  • Total pages : 494
  • ISBN : 9780080455204
GET BOOK

Summary : Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the finite well, simple Harmonic, and spherical potentials. However, most problems in quantum mechanics cannot be solved analytically. This textbook introduces the numerical techniques required to tackle problems in quantum mechanics, providing numerous examples en route. No programming ...

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Ram Yatan Prasad,Pranita
  • Publisher : CRC Press
  • Release Date : 2021-03-11
  • Total pages : 691
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

Advances in Quantum Chemistry

Advances in Quantum Chemistry
  • Author : Anonim
  • Publisher : Academic Press
  • Release Date : 1997-03-20
  • Total pages : 370
  • ISBN : 9780080455204
GET BOOK

Summary : Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle ...

Computational Methods in Quantum Chemistry

Computational Methods in Quantum Chemistry
  • Author : Ahmed A. Hasanein,Myron Wyn Evans
  • Publisher : World Scientific
  • Release Date : 1996
  • Total pages : 241
  • ISBN : 9780080455204
GET BOOK

Summary : An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation...

Computational Chemistry

Computational Chemistry
  • Author : Errol G. Lewars
  • Publisher : Springer Science & Business Media
  • Release Date : 2010-11-09
  • Total pages : 664
  • ISBN : 9780080455204
GET BOOK

Summary : This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 ...

Essentials of Computational Chemistry

Essentials of Computational Chemistry
  • Author : Christopher J. Cramer
  • Publisher : John Wiley & Sons
  • Release Date : 2013-04-29
  • Total pages : 624
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
  • Author : Ilya Prigogine,Stuart A. Rice
  • Publisher : John Wiley & Sons
  • Release Date : 2009-09-09
  • Total pages : 812
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Charles M. Quinn
  • Publisher : Elsevier
  • Release Date : 2002-02-28
  • Total pages : 237
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

Handbook of Computational Chemistry

Handbook of Computational Chemistry
  • Author : Jerzy Leszczynski
  • Publisher : Springer Science & Business Media
  • Release Date : 2012-01-13
  • Total pages : 1430
  • ISBN : 9780080455204
GET BOOK

Summary : 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....

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
  • Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
  • Publisher : Elsevier
  • Release Date : 2011-10-13
  • Total pages : 1336
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...

Computational Quantum Chemistry

Computational Quantum Chemistry
  • Author : Yitzhak Apeloig,Sason S. Shaik
  • Publisher : Unknown
  • Release Date : 1993
  • Total pages : 212
  • ISBN : 9780080455204
GET BOOK

Summary : Download or read online Computational Quantum Chemistry written by Yitzhak Apeloig,Sason S. Shaik, published by which was released on 1993. Get Computational Quantum Chemistry Books now! Available in PDF, ePub and Kindle....

Quantum Computational Chemistry

Quantum Computational Chemistry
  • Author : Taku Onishi
  • Publisher : Springer
  • Release Date : 2017-09-22
  • Total pages : 290
  • ISBN : 9780080455204
GET BOOK

Summary : 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 ...