Computational Quantum Chemistry

Handbook Of Computational Quantum Chemistry Book PDF
✏Book Title : Handbook of Computational Quantum Chemistry
✏Author : David B. Cook
✏Publisher : Courier Corporation
✏Release Date : 2005-08-02
✏Pages : 805
✏ISBN : 9780486443072
✏Available Language : English, Spanish, And French

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✏Handbook of Computational Quantum Chemistry 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 ✍ Joseph J W McDouall

Computational Quantum Chemistry Book PDF
✏Book Title : Computational Quantum Chemistry
✏Author : Joseph J W McDouall
✏Publisher : Royal Society of Chemistry
✏Release Date : 2015-11-09
✏Pages : 284
✏ISBN : 9781782625865
✏Available Language : English, Spanish, And French

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✏Computational Quantum Chemistry 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 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 ✍ Charles M. Quinn

Computational Quantum Chemistry Book PDF
✏Book Title : Computational Quantum Chemistry
✏Author : Charles M. Quinn
✏Publisher : Elsevier
✏Release Date : 2002-02-28
✏Pages : 237
✏ISBN : 0080488536
✏Available Language : English, Spanish, And French

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✏Computational Quantum Chemistry 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 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 ✍ Charles M. Quinn

Computational Quantum Chemistry Book PDF
✏Book Title : Computational Quantum Chemistry
✏Author : Charles M. Quinn
✏Publisher : Academic Press
✏Release Date : 1863
✏Pages : 237
✏ISBN : 0080488536
✏Available Language : English, Spanish, And French

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✏Computational Quantum Chemistry 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 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.

Application Of Computational Quantum Chemistry To Problems In Chemistry And Spectroscopy Book PDF
✏Book Title : Application of Computational Quantum Chemistry to Problems in Chemistry and Spectroscopy
✏Author : Patrick Robert Koren
✏Publisher :
✏Release Date : 2000
✏Pages : 344
✏ISBN : IND:30000067787261
✏Available Language : English, Spanish, And French

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✏Application of Computational Quantum Chemistry to Problems in Chemistry and Spectroscopy Book Summary :

Computational Methods In Quantum Chemistry Book PDF
✏Book Title : Computational Methods in Quantum Chemistry
✏Author : Ahmed A. Hasanein
✏Publisher : World Scientific
✏Release Date : 1996
✏Pages : 241
✏ISBN : 981022611X
✏Available Language : English, Spanish, And French

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✏Computational Methods in Quantum Chemistry 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 ✍ Errol G. Lewars

Computational Chemistry Book PDF
✏Book Title : Computational Chemistry
✏Author : Errol G. Lewars
✏Publisher : Springer Science & Business Media
✏Release Date : 2010-11-10
✏Pages : 664
✏ISBN : 9789048138609
✏Available Language : English, Spanish, And French

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✏Computational Chemistry 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 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.

Applications Of Computational Quantum Chemistry Book PDF
✏Book Title : Applications of Computational Quantum Chemistry
✏Author : Charles Paul Blahous
✏Publisher :
✏Release Date : 1989
✏Pages : 218
✏ISBN : UCAL:$C73169
✏Available Language : English, Spanish, And French

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✏Applications of Computational Quantum Chemistry Book Summary :

Quantum Computational Chemistry Book PDF
✏Book Title : Quantum Computational Chemistry
✏Author : Taku Onishi
✏Publisher : Springer
✏Release Date : 2017-09-22
✏Pages : 290
✏ISBN : 9789811059339
✏Available Language : English, Spanish, And French

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✏Quantum Computational Chemistry 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 orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.

Exam Prep For Computational Quantum Chemistry Book PDF
✏Book Title : Exam Prep for Computational Quantum Chemistry
✏Author :
✏Publisher :
✏Release Date :
✏Pages :
✏ISBN :
✏Available Language : English, Spanish, And French

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✏Exam Prep for Computational Quantum Chemistry Book Summary :

Theory And Applications Of Computational Chemistry Book PDF
✏Book Title : Theory and Applications of Computational Chemistry
✏Author : Clifford Dykstra
✏Publisher : Elsevier
✏Release Date : 2011-10-13
✏Pages : 1336
✏ISBN : 9780080456249
✏Available Language : English, Spanish, And French

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✏Theory and Applications of Computational Chemistry 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 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

Reviews In Computational Chemistry Book PDF
✏Book Title : Reviews in Computational Chemistry
✏Author : Abby L. Parrill
✏Publisher : John Wiley & Sons
✏Release Date : 2017-04-10
✏Pages : 388
✏ISBN : 9781119355434
✏Available Language : English, Spanish, And French

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✏Reviews in Computational Chemistry Book Summary : 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 Chemistry Using The Pc Book PDF
✏Book Title : Computational Chemistry Using the PC
✏Author : Donald W. Rogers
✏Publisher : John Wiley & Sons
✏Release Date : 2003-10-21
✏Pages : 349
✏ISBN : 0471474916
✏Available Language : English, Spanish, And French

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✏Computational Chemistry Using the PC Book Summary : Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Annual Reports In Computational Chemistry Book PDF
✏Book Title : Annual Reports in Computational Chemistry
✏Author : David C. Spellmeyer
✏Publisher : Elsevier
✏Release Date : 2005-04-12
✏Pages : 263
✏ISBN : 0080460305
✏Available Language : English, Spanish, And French

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✏Annual Reports in Computational Chemistry Book Summary : Annual Reports in Computational Chemistry is a new periodical providing 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. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Computational Chemistry Of Solid State Materials Book PDF
✏Book Title : Computational Chemistry of Solid State Materials
✏Author : Richard Dronskowski
✏Publisher : John Wiley & Sons
✏Release Date : 2008-01-08
✏Pages : 300
✏ISBN : 9783527612291
✏Available Language : English, Spanish, And French

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✏Computational Chemistry of Solid State Materials Book Summary : This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

📒Computational Chemistry ✍ Errol Lewars

Computational Chemistry Book PDF
✏Book Title : Computational Chemistry
✏Author : Errol Lewars
✏Publisher : Springer Science & Business Media
✏Release Date : 2003-03-31
✏Pages : 471
✏ISBN : 1402074220
✏Available Language : English, Spanish, And French

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✏Computational Chemistry Book Summary : Table of contents

A New Dimension To Quantum Chemistry Book PDF
✏Book Title : A New Dimension to Quantum Chemistry
✏Author : Yukio Yamaguchi
✏Publisher : Oxford University Press, USA
✏Release Date : 1994
✏Pages : 471
✏ISBN : UOM:39015032828736
✏Available Language : English, Spanish, And French

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✏A New Dimension to Quantum Chemistry Book Summary : In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

📒Quantum Chemistry ✍ Donald A. McQuarrie

Quantum Chemistry Book PDF
✏Book Title : Quantum Chemistry
✏Author : Donald A. McQuarrie
✏Publisher : University Science Books
✏Release Date : 2008
✏Pages : 690
✏ISBN : 1891389505
✏Available Language : English, Spanish, And French

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✏Quantum Chemistry Book Summary : The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

Introduction To Computational Chemistry Book PDF
✏Book Title : Introduction to Computational Chemistry
✏Author : Frank Jensen
✏Publisher : John Wiley & Sons
✏Release Date : 2017-02-06
✏Pages : 660
✏ISBN : 9781118825990
✏Available Language : English, Spanish, And French

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✏Introduction to Computational Chemistry Book Summary : 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

New Methods In Computational Quantum Mechanics Book PDF
✏Book Title : New Methods in Computational Quantum Mechanics
✏Author : Ilya Prigogine
✏Publisher : Wiley-Interscience
✏Release Date : 1997-06-02
✏Pages : 812
✏ISBN : 0471191272
✏Available Language : English, Spanish, And French

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✏New Methods in Computational Quantum Mechanics 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 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 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. Supplemented with more than 150 illustrations, this volume 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 Multiconfigurational perturbation theory—applications in electronic spectroscopy Electronic structure calculations for molecules containing transition metals And more.

Advances In Quantum Chemistry Ratner Volume Book PDF
✏Book Title : Advances in Quantum Chemistry Ratner Volume
✏Author :
✏Publisher : Academic Press
✏Release Date : 2017-05-25
✏Pages : 282
✏ISBN : 9780128128893
✏Available Language : English, Spanish, And French

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✏Advances in Quantum Chemistry Ratner Volume Book Summary : Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world’s leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. Presents reports on current work in molecular and atomic quantum mechanics Contains work reported by many of the best scientists in the field Dedicated to one of the great practitioners in the field, Mark A. Ratner

📒Quantum Chemistry ✍ Tamás Veszprémi

Quantum Chemistry Book PDF
✏Book Title : Quantum Chemistry
✏Author : Tamás Veszprémi
✏Publisher : Springer Science & Business Media
✏Release Date : 2012-12-06
✏Pages : 383
✏ISBN : 9781461541899
✏Available Language : English, Spanish, And French

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✏Quantum Chemistry Book Summary : `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Computational Quantum Chemistry Ii The Group Theory Calculator Book PDF
✏Book Title : Computational Quantum Chemistry II The Group Theory Calculator
✏Author : Charles M. Quinn
✏Publisher : Elsevier
✏Release Date : 2010-07-26
✏Pages : 196
✏ISBN : 0080455204
✏Available Language : English, Spanish, And French

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✏Computational Quantum Chemistry II The Group Theory Calculator 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 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 Book PDF
✏Book Title : Computational Quantum Chemistry
✏Author : Masoud Soroush
✏Publisher : Elsevier
✏Release Date : 2018-10-16
✏Pages : 384
✏ISBN : 9780128159842
✏Available Language : English, Spanish, And French

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✏Computational Quantum Chemistry Book Summary : Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

📒Quantum Chemistry ✍ John P. Lowe

Quantum Chemistry Book PDF
✏Book Title : Quantum Chemistry
✏Author : John P. Lowe
✏Publisher : Elsevier
✏Release Date : 2011-08-30
✏Pages : 728
✏ISBN : 9780080470788
✏Available Language : English, Spanish, And French

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✏Quantum Chemistry Book Summary : Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems Provides thorough treatment of the simple systems basic to this subject Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry Treats MO theory from simple Huckel through ab intio methods in current use Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules Presents group theory in a context of MO applications Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions Develops MO theory of periodic systems, with applications to organic polymers.

Computational Medicinal Chemistry For Drug Discovery Book PDF
✏Book Title : Computational Medicinal Chemistry for Drug Discovery
✏Author : Patrick Bultinck
✏Publisher : CRC Press
✏Release Date : 2003-12-17
✏Pages : 1169
✏ISBN : 9780824758639
✏Available Language : English, Spanish, And French

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✏Computational Medicinal Chemistry for Drug Discovery Book Summary : Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

📒Advances In Quantum Chemistry ✍ Per-Olov Löwdin

Advances In Quantum Chemistry Book PDF
✏Book Title : Advances in Quantum Chemistry
✏Author : Per-Olov Löwdin
✏Publisher :
✏Release Date : 1964
✏Pages : 370
✏ISBN : 0120348284
✏Available Language : English, Spanish, And French

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✏Advances in Quantum Chemistry Book Summary :

Handbook Of Computational Chemistry Book PDF
✏Book Title : Handbook of Computational Chemistry
✏Author : Jerzy Leszczynski
✏Publisher : Springer Science & Business Media
✏Release Date : 2012-01-13
✏Pages : 1430
✏ISBN : 9789400707115
✏Available Language : English, Spanish, And French

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✏Handbook of Computational Chemistry 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.

Computational Chemistry Reviews Of Current Trends Book PDF
✏Book Title : Computational Chemistry Reviews of Current Trends
✏Author : Jerzy Leszczynski
✏Publisher : World Scientific
✏Release Date : 2002-07-30
✏Pages : 260
✏ISBN : 9789814487788
✏Available Language : English, Spanish, And French

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✏Computational Chemistry Reviews of Current Trends Book Summary : Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. With this in mind, the contributions to this volume were collected. The contributions include predictions of the transport properties of molecular structures at the atomic level, which is of importance in solving crucial technological problems such as electromigration or temperature and statistical effects. Although currently restricted to calculation of systems containing no more than a few thousand atoms, nonempirical (ab initio) quantum chemical methods are quickly gaining popularity among researchers investigating various aspects of biological systems. The development of efficient methods for application to large molecular systems is the focus of two chapters. They include an overview of development and applications of parallel and order-N Density Functional Theory (DFT) methods and the development of new methods for calculation of electron dynamical correlation for large molecular systems. For small and medium-sized molecules, chemical accuracy of quantum chemical predictions has already been achieved in many fields of application. Among the most accurate methods are Coupled Cluster (CC) approaches, but their accuracy comes at a price — such methodologies are among the most computationally demanding. Two chapters review approximate strategies developed to include triple excitations within the coupled cluster and the performance of the explicitly correlated CC method based on the so-called R12 ansatz. The Quantum Molecular Dynamics (QMD) approach has revolutionized electronic structure calculations for molecular reactions. The last chapter of the volume provides details of QMD studies on interconversion of nitronium ions and nitric acid in small water clusters. Contents:Molecules as Components in Electronic Devices: A First-Principles Study (M Di Ventra)Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods (C F Guerra et al.)Low-Scaling Methods for Electron Correlation (S Saebø)Iterative and Non-Iterative Inclusion of Connected Triple Excitations in Coupled-Cluster Methods: Theory and Numerical Comparisons for Some Difficult Examples (J D Watts)Explicitly Correlated Coupled Cluster R12 Calculations (J Noga & P Valiron)Ab Initio Direct Molecular Dynamics Studies of Atmospheric Reactions: Interconversion of Nitronium Ions and Nitric Acid in Small Clusters (Y Ishikawa & R C Binning, Jr.) Readership: Graduate students and researchers in computational, theoretical and quantum chemistry. Keywords:

Computational Chemistry Reviews Of Current Trends Vol 1 Book PDF
✏Book Title : Computational Chemistry Reviews Of Current Trends Vol 1
✏Author : Nicholas Bodor
✏Publisher : World Scientific
✏Release Date : 1996-02-16
✏Pages : 284
✏ISBN : 9789814499286
✏Available Language : English, Spanish, And French

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✏Computational Chemistry Reviews Of Current Trends Vol 1 Book Summary : This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.