Theoretical Chemistry For Experimental Chemists

Download Theoretical Chemistry For Experimental Chemists full books in PDF, epub, and Kindle. Read online Theoretical Chemistry For Experimental Chemists ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!

Theoretical Chemistry for Experimental Chemists

Author : Kazuyoshi Tanaka
Publisher : Springer Nature
ISBN 13 : 9811571953
Total Pages : 201 pages
Book Rating : 4.8/5 (115 download)

DOWNLOAD NOW!

Book Synopsis Theoretical Chemistry for Experimental Chemists by : Kazuyoshi Tanaka

Download or read book Theoretical Chemistry for Experimental Chemists written by Kazuyoshi Tanaka and published by Springer Nature. This book was released on 2020-08-28 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.

An Introduction to Theoretical Chemistry

Author : Jack Simons
Publisher : Cambridge University Press
ISBN 13 : 9780521530477
Total Pages : 484 pages
Book Rating : 4.5/5 (34 download)

DOWNLOAD NOW!

Book Synopsis An Introduction to Theoretical Chemistry by : Jack Simons

Download or read book An Introduction to Theoretical Chemistry written by Jack Simons and published by Cambridge University Press. This book was released on 2003-03-20 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.

Theoretical Chemistry for Advanced Nanomaterials

Author : Taku Onishi
Publisher : Springer Nature
ISBN 13 : 9811500061
Total Pages : 547 pages
Book Rating : 4.8/5 (115 download)

DOWNLOAD NOW!

Book Synopsis Theoretical Chemistry for Advanced Nanomaterials by : Taku Onishi

Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

Mathematical Challenges from Theoretical/Computational Chemistry

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 030917662X
Total Pages : 143 pages
Book Rating : 4.3/5 (91 download)

DOWNLOAD NOW!

Book Synopsis Mathematical Challenges from Theoretical/Computational Chemistry by : National Research Council

Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Essentials of Computational Chemistry

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.1/5 (187 download)

DOWNLOAD NOW!

Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer

Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical Chemistry for Chemists

Author : Tobias Grömke
Publisher : GRIN Verlag
ISBN 13 : 3668610924
Total Pages : 131 pages
Book Rating : 4.6/5 (686 download)

DOWNLOAD NOW!

Book Synopsis Theoretical Chemistry for Chemists by : Tobias Grömke

Download or read book Theoretical Chemistry for Chemists written by Tobias Grömke and published by GRIN Verlag. This book was released on 2018-01-12 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt: Document from the year 2016 in the subject Chemistry - Physical and Theoretical Chemistry, University of Duisburg-Essen, language: English, abstract: This is a book for all chemists who don't want to become theoretical chemists, but who want to understand user articles and presentations with theoretical concepts included and who want to use theoretical chemistry for there own projects. It gives an overview about: Hartree Fock Theory, Post-Hartree-Fock-Methods, Density-Functional-Theory, Solid-State-Physics, Force-Field Methods and Molecular Dynamics. Everything the chemist of the 21th century should know about Theoretical Chemistry, to be able to read articles with a satisfying yield of new informations, to be able to effectively talk to and work with theoretical chemists and to plan own calculations. The author offers an overview about Post-Hartree-Fock-Methods (Coupled Cluster (incl. Example for Application of Perturbation-Theory), Full CI, explicitly correlated methods) Density-Functional-Theory (Basic Equations, reason of lower computational cost, important Types of Functionals (LSD-Functionals, GGA-Functionals, Hybrid-Functionals)), Important points in searching the right method), Force-Field-methods (Basic Theory, Basic Equations, practical tips as tool in quantum-chemical Calculations), theoretical Solid-State Physics (differences to quantum chemical equations, special behavior of solid-state-systems, atomic groups with single-particle-behavior – like phonons, polarons, ...), the role of special techniques (Perturbation Theory, Group Theory) and shows connections of those techniques to molecular dynamics. For that he shows all necessary mathematics and derivations, when they are needed but just as deep as necessary. Not with the target to make the reader a theoretician. In front of the derivative part he commits his pictorial imagination of Hilbert-space, basis set, and quantum-chemical-calculations.

Computational Quantum Chemistry

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
ISBN 13 : 1782625860
Total Pages : 252 pages
Book Rating : 4.7/5 (826 download)

DOWNLOAD NOW!

Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall

Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Organic Chemistry

Author : Steven M. Bachrach
Publisher : John Wiley & Sons
ISBN 13 : 1118291921
Total Pages : 653 pages
Book Rating : 4.1/5 (182 download)

DOWNLOAD NOW!

Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Basics of Theoretical and Computational Chemistry

Author : Bernd Michael Rode
Publisher : Wiley-VCH
ISBN 13 : 9783527317738
Total Pages : 195 pages
Book Rating : 4.3/5 (177 download)

DOWNLOAD NOW!

Book Synopsis The Basics of Theoretical and Computational Chemistry by : Bernd Michael Rode

Download or read book The Basics of Theoretical and Computational Chemistry written by Bernd Michael Rode and published by Wiley-VCH. This book was released on 2007-03-12 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'

Computational Chemistry

Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.4/5 (714 download)

DOWNLOAD NOW!

Book Synopsis Computational Chemistry by : David Young

Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

A Handbook of Computational Chemistry

Author : Tim Clark
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 360 pages
Book Rating : 4.3/5 (91 download)

DOWNLOAD NOW!

Book Synopsis A Handbook of Computational Chemistry by : Tim Clark

Download or read book A Handbook of Computational Chemistry written by Tim Clark and published by Wiley-Interscience. This book was released on 1985-08-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

Computational Pharmaceutical Solid State Chemistry

Author : Yuriy A. Abramov
Publisher : John Wiley & Sons
ISBN 13 : 1119229197
Total Pages : 440 pages
Book Rating : 4.1/5 (192 download)

DOWNLOAD NOW!

Book Synopsis Computational Pharmaceutical Solid State Chemistry by : Yuriy A. Abramov

Download or read book Computational Pharmaceutical Solid State Chemistry written by Yuriy A. Abramov and published by John Wiley & Sons. This book was released on 2016-05-20 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science

Computational and Experimental Chemistry

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1926895290
Total Pages : 357 pages
Book Rating : 4.9/5 (268 download)

DOWNLOAD NOW!

Book Synopsis Computational and Experimental Chemistry by : Tanmoy Chakraborty

Download or read book Computational and Experimental Chemistry written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2013-09-24 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Green Chemistry and Computational Chemistry

Author : Liliana L. Mammino
Publisher : Elsevier
ISBN 13 : 0128198796
Total Pages : 508 pages
Book Rating : 4.1/5 (281 download)

DOWNLOAD NOW!

Book Synopsis Green Chemistry and Computational Chemistry by : Liliana L. Mammino

Download or read book Green Chemistry and Computational Chemistry written by Liliana L. Mammino and published by Elsevier. This book was released on 2021-11-18 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices. Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry Supports readers in easily selecting the most appropriate path through the book for their own needs Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

DOWNLOAD NOW!

Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Chemistry

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)

DOWNLOAD NOW!

Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Theories of Chemistry

Author : Jan C.A. Boeyens
Publisher : Elsevier
ISBN 13 : 9780080519043
Total Pages : 570 pages
Book Rating : 4.5/5 (19 download)

DOWNLOAD NOW!

Book Synopsis The Theories of Chemistry by : Jan C.A. Boeyens

Download or read book The Theories of Chemistry written by Jan C.A. Boeyens and published by Elsevier. This book was released on 2003-11-24 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems. The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles. The book is self-contained and can be used without reference to other sources. - All chemisty theories are covered in this one volume. - The book is self-contained and can be used without reference to other sources. - Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together.