-PDF Download- Reviews In Computational Chemistry Volume 10 EBOOK

Reviews in Computational Chemistry, Volume 10

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2009-09-22

Total Pages: 360

ISBN-13: 0470126140

Not only a major reference work for sale to the library market, Reviews in Computational Chemistry is now a purchase by individuals due to the explosive growth in the use of computational chemistry throughout many scientific disciplines. In an instructional and nonmathematical style, these books provide an access to computational methods often outside a researcher's area of expertise. Volumes 9 & 10 represent the next two volumes in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. Many chapters are written as tutorials to introduce the many facets of computational chemistry, including molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). The authors provide necessary background and theory, strategies for implementing the methods, pitfalls to avoid, applications, and references.

Reviews in Computational Chemistry

Author:

Publisher:

Published: 1997

Total Pages: 334

ISBN-13:

DOWNLOAD EBOOK →

Reviews in Computational Chemistry, Volume 31

Author: Abby L. Parrill

Publisher: John Wiley & Sons

Published: 2018-11-06

Total Pages: 368

ISBN-13: 1119518024

DOWNLOAD EBOOK →

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, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Reviews in Computational Chemistry, Volume 1

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2009-09-22

Total Pages: 443

ISBN-13: 0470126051

DOWNLOAD EBOOK →

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

Reviews in Computational Chemistry

Author: Abby L. Parrill

Publisher: John Wiley & Sons

Published: 2017-03-16

Total Pages: 392

ISBN-13: 1119356040

DOWNLOAD EBOOK →

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

Handbook of Computational Quantum Chemistry

Author: David B. Cook

Publisher: Courier Corporation

Published: 2005-08-02

Total Pages: 852

ISBN-13: 0486443078

DOWNLOAD EBOOK →

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.

Valence Bond Theory

Author: David Cooper

Publisher: Elsevier

Published: 2002-06-05

Total Pages: 837

ISBN-13: 0080543499

DOWNLOAD EBOOK →

Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.

Computational Chemistry: Reviews Of Current Trends, Vol. 10

Author: Jerzy Leszczynski

Publisher: World Scientific

Published: 2006-06-01

Total Pages: 345

ISBN-13: 9814478245

DOWNLOAD EBOOK →

There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied — not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: Wiley-VCH

Published: 2009-09-22

Total Pages: 544

ISBN-13: 047012606X

DOWNLOAD EBOOK →

This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.

Reviews in Computational Chemistry, Volume 22

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2006-02-10

Total Pages: 391

ISBN-13: 0471780359

DOWNLOAD EBOOK →

FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY