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Computational Quantum Chemistry

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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 Chemistry

Computational Quantum Chemistry Book
Author : Charles M. Quinn
Publisher : Elsevier
Release : 2002-02-28
ISBN : 0080488536
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.

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Ram Yatan Prasad,Pranita
Publisher : CRC Press
Release : 2021-03-10
ISBN : 100034469X
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.

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.

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.

Computational Quantum Chemistry

Computational Quantum Chemistry Book
Author : Masoud Soroush
Publisher : Unknown
Release : 2018-10
ISBN : 9780128159835
Language : En, Es, Fr & De

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Book Description :

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

Computational Chemistry

Computational Chemistry Book
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Release : 2007-05-08
ISBN : 0306483912
Language : En, Es, Fr & De

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Book Description :

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.

Computational Organic Chemistry

Computational Organic Chemistry Book
Author : Steven M. Bachrach
Publisher : John Wiley & Sons
Release : 2014-03-03
ISBN : 1118671228
Language : En, Es, Fr & De

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Book Description :

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 chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Introduction to Computational Chemistry

Introduction to Computational Chemistry Book
Author : Frank Jensen
Publisher : John Wiley & Sons
Release : 2016-12-14
ISBN : 1118825950
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 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 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

Computational Quantum Mechanics

Computational Quantum Mechanics Book
Author : Joshua Izaac,Jingbo Wang
Publisher : Springer
Release : 2019-02-15
ISBN : 3319999303
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.

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

Simple Theorems Proofs and Derivations in Quantum Chemistry

Simple Theorems  Proofs  and Derivations in Quantum Chemistry Book
Author : Istvan Mayer
Publisher : Springer Science & Business Media
Release : 2013-04-17
ISBN : 1475765193
Language : En, Es, Fr & De

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Book Description :

Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Release : 2017-03-16
ISBN : 1119356040
Language : En, Es, Fr & De

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Book Description :

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 particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Computational and Experimental Chemistry

Computational and Experimental Chemistry Book
Author : Tanmoy Chakraborty,Michael J. Bucknum,Eduardo A. Castro
Publisher : CRC Press
Release : 2013-09-24
ISBN : 1466568771
Language : En, Es, Fr & De

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Book Description :

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 range of new research on computational quantum chemistry.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry Book
Author : Anonim
Publisher : Elsevier
Release : 2015-11-29
ISBN : 044463682X
Language : En, Es, Fr & De

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Book Description :

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

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Theoretical and Quantum Chemistry at the Dawn of the 21st Century Book
Author : Tanmoy Chakraborty,Ramon Carbo-Dorca
Publisher : CRC Press
Release : 2018-06-19
ISBN : 1351170945
Language : En, Es, Fr & De

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Book Description :

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Quantum Chemistry

Quantum Chemistry Book
Author : Ajit J Thakkar
Publisher : Morgan & Claypool Publishers
Release : 2014-06-01
ISBN : 1627057013
Language : En, Es, Fr & De

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Book Description :

This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum c

Mathematics for Quantum Chemistry

Mathematics for Quantum Chemistry Book
Author : Jay Martin Anderson
Publisher : Courier Corporation
Release : 2012-12-13
ISBN : 0486151484
Language : En, Es, Fr & De

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Book Description :

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.