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Computational Quantum Chemistry

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Computational Quantum Chemistry II The Group Theory Calculator

Computational Quantum Chemistry II   The Group Theory Calculator Book
Author : Charles M. Quinn,Patrick Fowler,David Redmond
Publisher : Elsevier
Release : 2010-07-26
ISBN : 9780080455204
Language : En, Es, Fr & De

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Book Description :

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

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry Book
Author : David B. Cook
Publisher : Courier Corporation
Release : 2005-08-02
ISBN : 0486443078
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
Release : 2015-11-09
ISBN : 1782625860
Language : En, Es, Fr & De

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Book Description :

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.

Computational Quantum Mechanics

Computational Quantum Mechanics Book
Author : Joshua Izaac,Jingbo Wang
Publisher : Springer
Release : 2019-04-02
ISBN : 9783319999296
Language : En, Es, Fr & De

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Book Description :

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 knowledge is required – an introduction to both Fortran and Python is included, with code examples throughout. With a hands-on approach, numerical techniques covered in this book include differentiation and integration, ordinary and differential equations, linear algebra, and the Fourier transform. By completion of this book, the reader will be armed to solve the Schrödinger equation for arbitrarily complex potentials, and for single and multi-electron systems.

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Ram Yatan Prasad,Pranita
Publisher : CRC Press
Release : 2021-03-11
ISBN : 1000344754
Language : En, Es, Fr & De

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Book Description :

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.

Advances in Quantum Chemistry

Advances in Quantum Chemistry Book
Author : Anonim
Publisher : Academic Press
Release : 1997-03-20
ISBN : 0080582532
Language : En, Es, Fr & De

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Book Description :

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 for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.

Computational Methods in Quantum Chemistry

Computational Methods in Quantum Chemistry Book
Author : Ahmed A. Hasanein,Myron Wyn Evans
Publisher : World Scientific
Release : 1996
ISBN : 9789810226114
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Release : 2010-11-09
ISBN : 9048138620
Language : En, Es, Fr & De

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Book Description :

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 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 Hueckel 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.

Essentials of Computational Chemistry

Essentials of Computational Chemistry Book
Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Release : 2013-04-29
ISBN : 1118712277
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Ilya Prigogine,Stuart A. Rice
Publisher : John Wiley & Sons
Release : 2009-09-09
ISBN : 0470142057
Language : En, Es, Fr & De

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Book Description :

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

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Charles M. Quinn
Publisher : Elsevier
Release : 2002-02-28
ISBN : 9780080488530
Language : En, Es, Fr & De

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Book Description :

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.

Handbook of Computational Chemistry

Handbook of Computational Chemistry Book
Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
Release : 2012-01-13
ISBN : 9400707118
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Release : 2011-10-13
ISBN : 0080456243
Language : En, Es, Fr & De

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Book Description :

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

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Yitzhak Apeloig,Sason S. Shaik
Publisher : Unknown
Release : 1993
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Computational Quantum Chemistry book written by Yitzhak Apeloig,Sason S. Shaik, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Exploring Aspects of Computational Chemistry

Exploring Aspects of Computational Chemistry Book
Author : Jean-Marie André
Publisher : Presses universitaires de Namur
Release : 1997
ISBN : 9782870372494
Language : En, Es, Fr & De

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Book Description :

Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...

Introduction to Computational Chemistry

Introduction to Computational Chemistry Book
Author : Frank Jensen
Publisher : John Wiley & Sons
Release : 2017-02-06
ISBN : 1118825993
Language : En, Es, Fr & De

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Book Description :

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

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Alan Hinchliffe
Publisher : Unknown
Release : 1988
ISBN : 9780471918981
Language : En, Es, Fr & De

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Book Description :

Download Computational Quantum Chemistry book written by Alan Hinchliffe, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Charles M. Quinn
Publisher : Unknown
Release : 2002
ISBN : 9788131217344
Language : En, Es, Fr & De

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Book Description :

Download Computational Quantum Chemistry book written by Charles M. Quinn, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Quantum Computational Chemistry

Quantum Computational Chemistry Book
Author : Taku Onishi
Publisher : Springer
Release : 2017-09-22
ISBN : 9811059330
Language : En, Es, Fr & De

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Book Description :

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.