Handbook of Computational Chemistry
Title | Handbook of Computational Chemistry PDF eBook |
Author | Jerzy Leszczynski |
Publisher | Springer Science & Business Media |
Pages | 1451 |
Release | 2012-01-13 |
Genre | Science |
ISBN | 9400707118 |
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Handbook of Computational Quantum Chemistry
Title | Handbook of Computational Quantum Chemistry PDF eBook |
Author | David B. Cook |
Publisher | Courier Corporation |
Pages | 852 |
Release | 2005-08-02 |
Genre | Science |
ISBN | 0486443078 |
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.
A Handbook of Computational Chemistry
Title | A Handbook of Computational Chemistry PDF eBook |
Author | Tim Clark |
Publisher | Wiley-Interscience |
Pages | 360 |
Release | 1985-08-07 |
Genre | Mathematics |
ISBN |
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.
Practical Aspects of Computational Chemistry V
Title | Practical Aspects of Computational Chemistry V PDF eBook |
Author | Jerzy Leszczynski |
Publisher | Springer Nature |
Pages | 292 |
Release | 2021-10-21 |
Genre | Science |
ISBN | 3030832449 |
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Computational Quantum Chemistry
Title | Computational Quantum Chemistry PDF eBook |
Author | Masoud Soroush |
Publisher | Elsevier |
Pages | 386 |
Release | 2018-10-16 |
Genre | Science |
ISBN | 0128159847 |
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
Essentials of Computational Chemistry
Title | Essentials of Computational Chemistry PDF eBook |
Author | Christopher J. Cramer |
Publisher | John Wiley & Sons |
Pages | 624 |
Release | 2013-04-29 |
Genre | Science |
ISBN | 1118712277 |
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.
Handbook of Computational Molecular Biology
Title | Handbook of Computational Molecular Biology PDF eBook |
Author | Srinivas Aluru |
Publisher | CRC Press |
Pages | 1108 |
Release | 2005-12-21 |
Genre | Computers |
ISBN | 1420036270 |
The enormous complexity of biological systems at the molecular level must be answered with powerful computational methods. Computational biology is a young field, but has seen rapid growth and advancement over the past few decades. Surveying the progress made in this multidisciplinary field, the Handbook of Computational Molecular Biology of