Author | : Joseph J W McDouall |

Publisher | : Royal Society of Chemistry |

Release Date | : 2015-11-09 |

ISBN 10 | : 1782625860 |

Pages | : 284 pages |

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.

Author | : David B. Cook |

Publisher | : Courier Corporation |

Release Date | : 2005-08-02 |

ISBN 10 | : 0486443078 |

Pages | : 805 pages |

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.

Author | : Charles M. Quinn |

Publisher | : Elsevier |

Release Date | : 2002-02-28 |

ISBN 10 | : 9780080488530 |

Pages | : 237 pages |

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.

Author | : Masoud Soroush |

Publisher | : N.A |

Release Date | : 2018-10 |

ISBN 10 | : 9780128159835 |

Pages | : 400 pages |

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 computational quantum chemistry and methods with polymerization applications. Consolidates more than 10 years of polymerization reaction research that is currently scattered across journal articles Presents the fundamental aspects of Computational Quantum Chemistry Provides researchers with a one-stop source of the latest theoretical developments in polymer science

Author | : Charles M. Quinn,Patrick Fowler,David Redmond |

Publisher | : Elsevier |

Release Date | : 2010-07-26 |

ISBN 10 | : 9780080455204 |

Pages | : 196 pages |

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

Author | : Ilya Prigogine,Stuart A. Rice |

Publisher | : John Wiley & Sons |

Release Date | : 2009-09-09 |

ISBN 10 | : 0470142057 |

Pages | : 812 pages |

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 of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Author | : Ahmed A. Hasanein,Myron Wyn Evans |

Publisher | : World Scientific |

Release Date | : 1996 |

ISBN 10 | : 9789810226114 |

Pages | : 241 pages |

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

Author | : Charles M. Quinn |

Publisher | : Academic Press |

Release Date | : 1863 |

ISBN 10 | : 9780080488530 |

Pages | : 237 pages |

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.

Author | : Errol Lewars |

Publisher | : Springer Science & Business Media |

Release Date | : 2003-03-31 |

ISBN 10 | : 9781402074226 |

Pages | : 471 pages |

Table of contents

Author | : Taku Onishi |

Publisher | : Springer |

Release Date | : 2017-09-22 |

ISBN 10 | : 9811059330 |

Pages | : 290 pages |

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.

Author | : N.A |

Publisher | : N.A |

Release Date | : |

ISBN 10 | : |

Pages | : 329 pages |

Author | : Ram Yatan Prasad,Pranita |

Publisher | : CRC Press |

Release Date | : 2021-03-11 |

ISBN 10 | : 1000344754 |

Pages | : 691 pages |

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.