Essentials of Computational Chemistry

Essentials of Computational Chemistry
Author: Christopher J. Cramer
Publsiher: John Wiley & Sons
Total Pages: 624
Release: 2013-04-29
ISBN: 1118712277
Category: Science
Language: EN, FR, DE, ES & NL

Essentials of Computational Chemistry 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.

Computational Chemistry

Computational Chemistry
Author: Errol G. Lewars
Publsiher: Springer Science & Business Media
Total Pages: 664
Release: 2010-11-10
ISBN: 9048138604
Category: Science
Language: EN, FR, DE, ES & NL

Computational Chemistry Book Excerpt:

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.

Chemical Modelling

Chemical Modelling
Author: Michael Springborg,Jan-Ole Joswig
Publsiher: Royal Society of Chemistry
Total Pages: 282
Release: 2016-11-01
ISBN: 1782626867
Category: Science
Language: EN, FR, DE, ES & NL

Chemical Modelling Book Excerpt:

Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: Ralph A. Wheeler,David C. Spellmeyer
Publsiher: Elsevier
Total Pages: 344
Release: 2010-10-22
ISBN: 0444535535
Category: Science
Language: EN, FR, DE, ES & NL

Annual Reports in Computational Chemistry Book Excerpt:

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 * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Conceptual Density Functional Theory and Its Application in the Chemical Domain
Author: Nazmul Islam,Savas Kaya
Publsiher: CRC Press
Total Pages: 404
Release: 2018-06-13
ISBN: 1351360248
Category: Mathematics
Language: EN, FR, DE, ES & NL

Conceptual Density Functional Theory and Its Application in the Chemical Domain Book Excerpt:

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Quantum Chemistry

Quantum Chemistry
Author: Ajit J Thakkar
Publsiher: Morgan & Claypool Publishers
Total Pages: 124
Release: 2014-06-01
ISBN: 1627054170
Category: Science
Language: EN, FR, DE, ES & NL

Quantum Chemistry Book Excerpt:

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

Practical Aspects of Computational Chemistry V

Practical Aspects of Computational Chemistry V
Author: Jerzy Leszczynski
Publsiher: Springer Nature
Total Pages: 135
Release: 2022
ISBN: 3030832449
Category: Electronic Book
Language: EN, FR, DE, ES & NL

Practical Aspects of Computational Chemistry V Book Excerpt:

Relativistic Quantum Chemistry

Relativistic Quantum Chemistry
Author: Markus Reiher,Alexander Wolf
Publsiher: John Wiley & Sons
Total Pages: 750
Release: 2015-01-12
ISBN: 3527334157
Category: Science
Language: EN, FR, DE, ES & NL

Relativistic Quantum Chemistry Book Excerpt:

The second edition of Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field.

Pharmaceutical Stress Testing

Pharmaceutical Stress Testing
Author: Steven W. Baertschi,Karen M. Alsante,Robert A. Reed
Publsiher: CRC Press
Total Pages: 612
Release: 2016-04-19
ISBN: 1439801800
Category: Medical
Language: EN, FR, DE, ES & NL

Pharmaceutical Stress Testing Book Excerpt:

The second edition of Pharmaceutical Stress Testing: Predicting Drug Degradation provides a practical and scientific guide to designing, executing and interpreting stress testing studies for drug substance and drug product. This is the only guide available to tackle this subject in-depth. The Second Edition expands coverage from chemical stability into the physical aspects of stress testing, and incorporates the concept of Quality by Design into the stress testing construct / framework. It has been revised and expanded to include chapters on large molecules, such as proteins and antibodies, and it outlines the changes in stress testing that have emerged in recent years. Key features include: A renowned Editorial team and contributions from all major drug companies, reflecting a wealth of experience. 10 new chapters, including Stress Testing and its relationship to the assessment of potential genotoxic degradants, combination drug therapies, proteins, oligonucleotides, physical changes and alternative dosage forms such as liposomal formulations Updated methodologies for predicting drug stability and degradation pathways Best practice models to follow An expanded Frequently Asked Questions section This is an essential reference book for Pharmaceutical Scientists and those working in Quality Assurance and Drug Development (analytical sciences, formulations, chemical process, project management).

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: Anonim
Publsiher: Elsevier
Total Pages: 264
Release: 2016-09-26
ISBN: 0444637419
Category: Science
Language: EN, FR, DE, ES & NL

Annual Reports in Computational Chemistry Book Excerpt:

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. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education, and more Presents the latest in chemical education and applications in both academic and industrial settings

Handbook of Computational Chemistry

Handbook of Computational Chemistry
Author: Jerzy Leszczynski
Publsiher: Springer Science & Business Media
Total Pages: 1427
Release: 2012-01-14
ISBN: 940070710X
Category: Computers
Language: EN, FR, DE, ES & NL

Handbook of Computational Chemistry Book Excerpt:

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.

Reviews in Computational Chemistry

Reviews in Computational Chemistry
Author: Abby L. Parrill,Kenny B. Lipkowitz
Publsiher: John Wiley & Sons
Total Pages: 392
Release: 2017-03-07
ISBN: 1119356008
Category: Science
Language: EN, FR, DE, ES & NL

Reviews in Computational Chemistry Book Excerpt:

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 Methodology in Structural Biology and Materials Sciences

Computational Chemistry Methodology in Structural Biology and Materials Sciences
Author: Tanmoy Chakraborty,Prabhat Ranjan,Anand Pandey
Publsiher: CRC Press
Total Pages: 370
Release: 2017-10-03
ISBN: 1351800361
Category: Science
Language: EN, FR, DE, ES & NL

Computational Chemistry Methodology in Structural Biology and Materials Sciences Book Excerpt:

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Quantum Chemistry

Quantum Chemistry
Author: Ajit Thakkar
Publsiher: Morgan & Claypool Publishers
Total Pages: 135
Release: 2017-10-03
ISBN: 1681746379
Category: Science
Language: EN, FR, DE, ES & NL

Quantum Chemistry Book Excerpt:

This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.

Computational Chemistry

Computational Chemistry
Author: Errol Lewars
Publsiher: Springer Science & Business Media
Total Pages: 471
Release: 2003-03-31
ISBN: 9781402074226
Category: Science
Language: EN, FR, DE, ES & NL

Computational Chemistry 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.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Masoud Soroush
Publsiher: Elsevier
Total Pages: 384
Release: 2018-10-16
ISBN: 0128159847
Category: Science
Language: EN, FR, DE, ES & NL

Computational Quantum Chemistry Book Excerpt:

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

Basis Sets in Computational Chemistry

Basis Sets in Computational Chemistry
Author: Eva Perlt
Publsiher: Springer Nature
Total Pages: 255
Release: 2021-05-06
ISBN: 303067262X
Category: Science
Language: EN, FR, DE, ES & NL

Basis Sets in Computational Chemistry Book Excerpt:

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Computational Chemistry of Solid State Materials

Computational Chemistry of Solid State Materials
Author: Richard Dronskowski
Publsiher: John Wiley & Sons
Total Pages: 300
Release: 2008-01-08
ISBN: 3527612297
Category: Science
Language: EN, FR, DE, ES & NL

Computational Chemistry of Solid State Materials Book Excerpt:

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.

Molecular Quantum Mechanics

Molecular Quantum Mechanics
Author: Peter W. Atkins,Ronald S. Friedman
Publsiher: Oxford University Press
Total Pages: 537
Release: 2011
ISBN: 0199541426
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Quantum Mechanics Book Excerpt:

This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: David A. Dixon
Publsiher: Elsevier
Total Pages: 348
Release: 2019-10-19
ISBN: 0128171200
Category: Science
Language: EN, FR, DE, ES & NL

Annual Reports in Computational Chemistry Book Excerpt:

Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series 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. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education, and more Presents the latest in chemical education and applications in both academic and industrial settings