Product Description

This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail.

“Recent Advances in QSAR Studies: Methods and Applications” is targeted at scientists focussed on developing new methodologies as well as researchers engaged in trying to solve specific problems via QSAR.

Product Description
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).' ... Read more

Customer Reviews (1)

Too many fundamental errors to be worth considering.
While the stated goal of a treatment of theoretical and computational chemistry without irrelevant mathematical details is admirable, this book falls far short of its ambitious goals.

The thinness of the book, rather than evidence of concise exposition, leaves much to be desired in its selection of what mathematical details are omitted and what is left in. It is far too simplistic to the point of misleading, Even many of the pictures, while certainly colorful, are often banal and unproductive (Figure 4.1 is a prime example of a complete waste of ink).

The book is unfortunately also rife with glaring mistakes. One particular egregious example is the use of the term 'molecular dynamics' wherever 'molecular mechanics' is meant, resulting in incorrect conflation of these concepts. Poor notation which fails to distinguish between states as kets vs. their position-space representations gets the authors into trouble, especially when writing expressions involving gradients, or worse, using kets in their exposition of molecular mechanics! Another fundamental error is the explicit use of a time operator when discussing energy-time uncertainty, which is wrong since energy-time uncertainty does *not* follow from the usual operator commutator relationships such as the one used to demonstrate position-momentum uncertainty (as explained in A. Peres's book and many others).

In conclusion, save your money and get another book. It is too full of errors, frivolous details and misleading 'derivations' to be worth serious attention. ... Read more

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Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

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This is a book of contributions on the treatment of long-ranged electrostatic interactions in molecular simulations of thermodynamically large systems, and of specific computational applications involving physical chemistry of solutions, dielectric models and hydration, and biomolecules and membranes. The contributors were encouraged to "write what you want graduate students to read when they encounter these problems first" so that this volume will be used for students of physics, chemistry, and biophysics taking up these research problems. Some topics covered are: Molecular theory of solutions; electrostatic interactions; simulation of biological macromolecules and membranes; dielectric models of hydration; molecular dynamics. ... Read more

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This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.

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The central theme, which threads through the entire book,concerns computational modeling methods for water. Modeling resultsfor pure liquid water, water near ions, water at interfaces, water inbiological microsystems, and water under other types of perturbationssuch as laser fields are described. Connections are made throughoutthe book with statistical mechanical theoretical methods on the onehand and with experimental data on the other. The book is expected tobe useful not only for theorists and computer analysts interested inthe physical, chemical, biological and geophysical aspects of water,but also for experimentalists in these fields. ... Read more

Product Description
This book features a two-week symposium on Quantum Biology, held at Flagler Beach, Florida, 1 - 5 March 1984, and contains the invited and contributed papers presented at the Conference. The main symposium consisted of several subsymposia: a general part devoted to atomic and molecular theory, a subsymposia on correlation and spin effects, a subsymposium on the theory of condensed matter and a subsymposium on the role of metals in organic and bio-organic molecules. ... Read more

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Providing specialist reviews and analyses of contemporarytheories, algorithms, and techniques, this series aims to facilitatetheeffective exploitation of available computing power. The currentvolume focuses on the theoretical determination of atomic andmolecular properties as related to wave functions, electrondensities, and total energies. ... Read more

Product Description
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 ™ 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 ... Read more

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"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA.This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science. ... Read more

Product Description
Dr. Ganti has introduced Chemoton Theory to explain theorigin of life. This first volume, Theoretical Foundations ofFluid Machineries, is a discussion of the theoreticalfoundations of fluid automata. It introduces quantitative methods -cycle stoichiometry and stoichiokinetics - in order to describe fluidautomata with the methods of algebra, as well as their construction,starting from elementary chemical reactions up to the complex,program-directed, proliferating fluid automata, the chemotons. The second volume of the book is the Theory of Living Systems,the application of the theory of fluid automata on living systems. Thevolume proves, that chemotons possess the general properties of livingsystems and - at the same time - every living system has the samebasic organisation as a chemoton. Volume Two develops on the basis ofthe chemoton theory, the processes of biogenesis and of the prebioticevolution, up to the appearance of the enzymes and genes, i.e. up tothe formation of prokaryote cells. Chemoton Theory outlines the development of a theoreticalbiology, based on exact quantitative considerations and theconsequences of its application on biotechnology and on the artificialsynthesis of living systems. ... Read more

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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. ... Read more

Customer Reviews (1)

I am very afraid
In 1990 VCH Publishers, New York, etc. had published a book which
is apparently the same, as this book: R.D. Rogers, "Computational
Chemistry Using the P.C.", although now there is the name of
another publisher. Some two years later I was asked by one of the
scientific journals in the field to write a review about it.
However, from not very clear reasons (or too clear ones: the
publisher of the book and of the journal were the same) it was
not printed there. Finally, my book review appeared in a special
issue devoted to mathematical and computational chemistry of the
journal Croatica Chemica Acta (vol. 66, issue 1, pp A1-A2).
I wish not repeat all my criticism expressed there - there were
serious problems with the basic notions of quantum mechanics and
even freshman's math - only quote my conclusion:

"Keep it out of reach of the students". ... Read more

Product Description

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Product Description
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.

The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book. ... Read more

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"Ab initio" calculations are playing an increasingly important role in all areas of experimental, theoretical and physical chemistry. The aim of this text is to provide a brief, easy to follow introduction to this area, where complex computer driven calculations can often be bewildering for the newcomer. "Computational Quantum Chemistry" can be used as a text, and should be of great value to those starting research or on specialist courses involving "ab initio" calculations. It does not deal with the in-depth theory, but with the application of these methods to the validation of experimental work by the use of computer models. ... Read more

Product Description
Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science.


This volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess.


A wide range of computational approaches, from classical MD and Monte Carlo methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered. The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.
... Read more

Product Description
This volumes compiles 35 outstanding papers of the leading experts in the field aiming at inspiring, provoking, and educating present and future generations of computational chemists and at preparing them for the challenges of the 21st century. This special edition of selected papers from the famous "Journal of Molecular Modeling" - the first electronic online journal in the history of science - is devoted to the event of Paul von Ragué Schleyer's 70th birthday. The papers range from the nonclassical carbocation debate through "STO-3G-lithium" on to his recent work on magnetic properties and NICS. The volume will be used as an extremely useful source for computational, theoretical and physical chemists in industrial research and academia. The readers receive free online access to the electronic supplementary material of the respective papers. ... Read more

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Proceedings of the the Third UNAM-CRAY Supercomputing Conference held August 13-16, 1996 at Universidat Nacional Autonoma de Mexico. DLC: Chemistry - Data processing. ... Read more

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The coupled cluster method represents one of the most successful and often used approaches to a quantum-theoretical determination of atomic, molecular, and solid state electronic structure and properties. These methods are relevant to a broad spectrum of disciplines ranging from astrophysics to pharmacology.

"Recent Progress in Coupled Cluster Methods" provides an excellent overview of status quo and future trends in coupled cluster methodology which will enable both researchers and students to become acquainted with recent progress in this area of continuing intense activity. Each of the 22 chapters has been prepared by eminent practitioners in this field of endeavor and emphasizes the fundamental aspects as well as related methodology.

This book provides a useful source of reference for both researchers in chemistry, molecular physics and molecular biology and practitioners working in these fields. It is also recommendable to people using related software packages.