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Each chapter contains a complete review of the subject, basic concepts and terms are introduced for the novice reader, general problems are formulated and solutions discussed using the results of numerous studies in the literature, and then more recent work, including original results of the author, are directed to the experienced researcher.
In the absence of widely available PCs, Russian research has relied on predictive/modeling methods using mathematics alone, or compensated for less advanced computers with very powerful software. This book offers a comprehensive range of mathematical approaches to the solution of problems in modern organic, physical and macromolecular chemistry. Discrete and continuum methods, including graph theory, topology, similarity, qualitative theory of ordinary and partial differential equations, probability theory and random processes, and computer simulations are applied and illustrated using straight-forward chemical examples. ... Read more

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The TACC conference deals with the theoretical methods and application of computational chemistry. The theoretical aspects include development of computational and statistical techniques, quantum and statistical mechanical methods that could be used to solve complicated scientific problems, which will be applied to various fields of chemistry, physics and biology. Since the first applications of computer in chemistry in the early 1960s, “computational chemistry” has evolved today to be at the vanguard of most advances in chemistry, material science, physics, geology, biology and medicine. Its impact on chemistry can be noted from the fact that within four decades of its existence, five of the top ten most highly cited publications in 125 years of JACS are related to computational chemistry. Apart from technical advances in computers and algorithms, the phenomenal impact of computational chemistry is also due to the dedicated and sustained efforts of a large number of individuals who participated in this most important conference in this field.

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In recent years the fundamental concepts and appliedmethodologies of molecular similarity analysis have experienced arevolutionary development.
Motivated by the increased degree of understanding of elementarymolecular properties on the levels ranging from fundamental quantumchemistry to the complex interactions of biomolecules, and aided bythe spectacular progress in computer technology and access to computerpower, the area has opened up to many new ideas and newapproaches.
This book covers topics in quantum similarity approaches, electrondensity shape analysis methods, and it provides better theoreticalunderstanding of molecular similarity. Additionally, quantitativeshape analysis, especially activity relations (QShAR) and theprediction of the pharmacological or toxicological effects ofmolecules in the related context of quantum QSAR (QQSAR).
This volume written by the experts in the various subfields ofmolecular similarity, provides a collection of the most recent ideas,advances, and methodologies. It is the hope of the Editors that byrepresenting these topics within a single volume, the readers willfind a balanced overview of the status of the field. We also hope thatthe book will serve as a tool for selecting and assessing the bestapproach for various new types of problems of molecular similaritythat may arise and it will provide a set of easy references forfurther studies and applications. ... Read more

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The purpose of the Third Mexican Meeting on Mathematical and Experimental Physics was to gather together graduate students and practicing scientists in order to provide a perspective on recent developments in the field physical chemistry. The Meeting was divided into three Symposia: (i) Physical Chemistry, (ii) Biological Physics, (iii) Gravitation and Cosmology. Invited lectures were presented by relevant scientists who additionally discussed likely development in their research fields in the near future.

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Mathematical Problems for Chemistry Students has been compiled and written (a) to help chemistry
students in their mathematical studies by providing them with mathematical problems really occurring in chemistry (b) to help practising chemists to activate their applied mathematical skills and (c) to introduce students and specialists
of the chemistry-related fields (physicists, mathematicians, biologists, etc.) into
the world of the chemical applications.
Some problems of the collection are mathematical reformulations of those in the standard textbooks of chemistry, others were taken from theoretical chemistry journals.All major fields of chemistry are covered, and each problem is given a solution.
This problem collection is intended for beginners and users at an intermediate level. It can be used as a companion to virtually all textbooks dealing with scientific and engineering mathematics or specifically mathematics for chemists.

* Covers a wide range of applications of the most essential tools in applied mathematics
* A new approach to a number of classical textbook-problems
* A number of non-classical problems are included ... Read more

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In chapter 1, after an outline of some historical aspects of the use of symmetry in chemistry is given, the scene is set by introducing a number of group theoretical techniques that have been employed by chemists. Chapter 2 considers in detail the nature and the differing types of groups that have been employed by chemists and others in their description of chemical systems. In chapter 3 a comparatively new mathematical formalism is presented that is now being increasingly used for the interpretation of stereochemical phenomena. The symmetry of molecules is analyzed from a group-theoretical perspective in chapter 4, while in chapter 5 the symmetry of the chemical graphs that are commonly used to represent both organic and inorganic molecules is addressed. Chapters 4 and 5 together encompass applications such as the enumeration of many different chemical isomers and analysis of the symmetry characteristics of a variety of recently synthesized molecules such as the fullerenes. The concluding chapter 6 ... Read more

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The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry and produce homogenous contributions on ab initio quantum chemistry. The papers from the different communities collected in this volume are written in a language to be comprehensible to the others. This volume is of interest to applied mathematicians and quantum chemists. ... Read more

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This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches. ... Read more

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This is an EXACT reproduction of a book published before 1923. This IS NOT an OCR'd book with strange characters, introduced typographical errors, and jumbled words.This book may have occasional imperfections such as missing or blurred pages, poor pictures, errant marks, etc. that were either part of the original artifact, or were introduced by the scanning process. We believe this work is culturally important, and despite the imperfections, have elected to bring it back into print as part of our continuing commitment to the preservation of printed works worldwide. We appreciate your understanding of the imperfections in the preservation process, and hope you enjoy this valuable book. ... Read more

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This text develops a mathematical and physical theory which takes a proper account of the elasticity of liquids. This leads to systems of partial differential equations of composite type in which some variables are hyperbolic and others elliptic. It turns out that the vorticity is usually the key hyperbolic variable. The relevance of this type of mathematical structure for observed dynamics of viscoelastic motions is evaluated in detail. Much attention was paid to observations - most of which are not older than five years following the attitude that experiments are the ultimate court of truth for physical theories. Readers will find their understanding of all problems involved highly enriched. ... Read more

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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. ... Read more

Customer Reviews (6)

Sophisticated treatment of the subject
Chris Cramer's book on computational and theoretical chemistry is among the most sophisticated and well-written I have come across. The main strength of the book is its treatment of quantum mechanics and statistical mechanics. Cramer who is a world-renowned expert on solvation especially excels in describing important implicit and explicit solvation models. The book often puts emphasis on what we can call the philosophy of computational models. Cramer has a knack of analyzing the big picture that encompasses the specifics and elegantly describes the possibilities, pitfalls, perils and promises of models.

The one problem I have with the book is the absence of biological topics which could have been covered for illustrating the applications of the models. The case studies that have been provided in boxes are valuable but almost entirely consist of pure organic and organometallic chemical studies. For a treatment of applications to biological systems I would recommend Andrew Leach's book on molecular modeling. The other minor limitation of the book is that it might not be entirely suitable for a beginner who might find the derivations and language a little too sophisticated. However a diligent beginner's perseverance would still pay off. For the intermediate level student though, this is a very valuable if not the most comprehensive treatment of theoretical and computational chemistry models that is around, especially for understanding the philosophy of the subject.

A solid introduction
This is a good concept-based text for computational chemistry.As others have mentioned, this book does not cover every equation and derivation. Rather, it is more conceptual, using a more pictorial approach.In my opinion, this conceptual approach is more pedagogically useful than a purely mathematical approach for beginners to the subject.Other computational texts often take the approach that a good equation is worth a thousand words.This may be true, but it may also take a thousand minutes to figure out what that equation means.Equations also do little to stir the imagination if one cannot visualize what they really mean.But make no mistake--the really important equations are presented here, but where they are included the various terms are well-defined.

I thought this book was particularly good at showing the strengths and weaknesses of a given model theory.Tables with RMS errors are here aplenty, which are helpful to get an idea of the accuracy of varying levels of theory over some test set for a given property.Coverage is particularly good for pathological cases for theory (e.g. open-shell singlet diradicals, spin contamination, root switching, etc), which is helpful for newcomers to theory.

The organization is also logical, starting with the more easily understandable classical approaches (such as MM) before getting to wavefunction/DFT based methodologies. The description of how parameters for MM are coded is particularly well-described (e.g. fourier series for torsions, Lennard-Jones potentials for van der Waals, etc).

My adviser finally broke down and bought me a copy of this book since I was always stealing his.It's worth having as a reference, and I think $60 is a very fair price for what you get.

Very good introductory text
Background: After taking a good undergraduate course in physical chemistry, one should be able to painlessly read this book from cover to cover. It essentially is a book for people new to the subject, an introduction to computational techniques without the troubling gory details.

Content: Both MM and QM methods are treated (For a list of the topics use the 'search inside' function and scroll thru the index).
The author tries to give the reader an overview of the methods used in modern computational chemistry. He does a good job in making things clear, although the level of the arguments treated is very basic (the word 'essentials' in the title is there for some reason i guess).

One thing Cramer does rather well is underlining the pros and cons of each method,thus giving even non-chemists the chance to get an intuitive grasp of what one should expect from each one of them, and of what their inherent limits are.

One thing to be pointed out is that almost all methods explained are ground state methods. There actually is a chapter on the computation of excited states but it does leave some important things out (e.g. CASSCF).
As another reviewer pointed out, nothing is said about solids and interfaces, and very little is said about dynamics.
Also there is very little math. While this may as well be a plus for some readers it may leave others disappointed. The basic equations behind the theories are given and explained, but not derived, nor is it explained how they are implemented in actual software.

:: If you are a chemist not directly involved in physical/computational chemistry, but you are still interested in having a basic grasp of what goes on in those fields without devoting too much time and effort to it, this may as well be the book for you.


If you are looking for a book that goes thru the nuts and bolts of computational techniques look elsewhere.

That said, this book is very well written and surely worth reading.

Great conceptual books
It is a good book to start with for computational chemistry. It covers the concepts and suitable for newbies. However, you need a better book if you are looking how to apply the concepts into computational software.

Great primer for students and faculty alike
This summer one undergraduate and I made my first research foray into computation chemistry.This book from one of the best names in the field was a useful and approachable primer to the uninitiated, but also had sufficient depth to be meaningful to a broad audience.The student took this book as a springboard and reference into the primary literature and her own research, and was able to work independently - I finally have the book back for a long enough amount of time to get to read a lot of it for myself!We're writing our first computational communication this fall, so obviously we learned what we're doing! ... Read more

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This book presents mathematical models that arise in current photographic science. The book contains seventeen chapters, each dealing with one area of photographic science, and a final chapter containing exercises. Each chapter, except the two introductory chapters and the last one, begins with general background information at a level understandable by graduate and undergraduate students. It then proceeds to develop a mathematical model, using mathematical tools such as ordinary differential equations, partial differential equations, and stochastic processes. Next, some mathematical results are mentioned, often providing a partial solution to problems raised by the model. Finally, most chapters include open problems. The last chapter of the book contains ôModeling and Applied Mathematicsö exercises based on the material presented in the earlier chapters.These exercises are intended primarily for graduate students and advanced undergraduates. ... Read more

Customer Reviews (1)

limited appeal - overshadowed by digital cameras
The potential audience for this book is very limited, for two reasons. Firstly, and obviously, it is for researchers in photography, who want to improve the performance of film. For example, by reducing the granularity or the surface tension. The book is not for the amateur photographer who maintains her own darkroom. Rather, it is for those developing new types of film.

The second reason for the book's limited appeal is the rise of digital cameras. The global customer base for film is shrinking continually. Granted, at some point, it will stabilise. All this means that few companies, even on the scale of Kodak, can afford to maintain an extensive research effort in film.

There is actually a third reason, which may be discerned from the book. The understanding of the physical and chemical processes in film is very mature. Film is a known technology which has probably been pushed to its performance limit. Future gains are likely to be very incremental. Whereas digital cameras (and this is a phrase which will soon be elided to just 'cameras') still have much room for improvements in their baseline semiconductor technology. ... Read more

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Algebraic Methods in Quantum Chemistry and Physics provides straightforward presentations of selected topics in theoretical chemistry and physics, including Lie algebras and their applications, harmonic oscillators, bilinear oscillators, perturbation theory, numerical solutions of the Schrödinger equation, and parameterizations of the time-evolution operator.The mathematical tools described in this book are presented in a manner that clearly illustrates their application to problems arising in theoretical chemistry and physics. The application techniques are carefully explained with step-by-step instructions that are easy to follow, and the results are organized to facilitate both manual and numerical calculations.Algebraic Methods in Quantum Chemistry and Physics demonstrates how to obtain useful analytical results with elementary algebra and calculus and an understanding of basic quantum chemistry and physics. ... Read more

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Outstanding problem material based on practical work in mathematical physics done at Moscow State University. Classification and reduction to canonical form of second-order partial differential equations, equations of hyperbolic type, equations of parabolic type, equations of elliptic type. Reprint of 1956 ed.
... Read more

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This volume records the proceedings of a Forum attended by many leading researchers working in the field of Electron Density, Density Matrix and Density Functional Theory held at the Coseners' House, Abingdon-on-Thames, Oxfordshire, UK in early summer 2002.
The meeting concluded with a Forum, ably chaired by B.T. Sutcliffe, in which the latest research and results were discussed. A record of this Forum is included in this volume.
This book will be of value to researchers and research students in theoretical chemistry and theoretical physics whose work involves the theoretical study of atoms, molecules and the solid state. It will be of interest to quantum chemists and solid state physicists, to materials scientists and applied mathematicians. ... Read more

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These six volumes - the result of a ten yearcollaboration between the authors, two of France's leading scientistsand both distinguished international figures - compile themathematical knowledge required by researchers in mechanics, physics,engineering, chemistry and other branches of application ofmathematics for the theoretical and numerical resolution of physicalmodels on computers. Since the publication in 1924 of the Methoden dermathematischen Physik by Courant and Hilbert, there has been no othercomprehensive and up-to-date publication presenting the mathematicaltools needed in applications of mathematics in directly implementableform. The advent of large computers has in the meantime revolutionisedmethods of computation and made this gap in the literatureintolerable: the objective of the present work is to fill just thisgap. Many phenomena in physical mathematics may be modeled by a systemof partial differential equations in distributed systems!: a modelhere means a set of equations, which together with given boundary dataand, if the phenomenon is evolving in time, initial data, defines thesystem. The advent of high-speed computers has made it possible forthe first time to caluclate values from models accurately andrapidly. Researchers and engineers thus have a crucial means of usingnumerical results to modify and adapt arguments and experiments alongthe way. Every fact of technical and industrial activity has beenaffected by these developments. Modeling by distributed systems nowalso supports work in many areas of physics (plasmas, new materials,astrophysics, geophysics), chemistry and mechanics and is findingincreasing use in the life sciences. Volumes 5 and 6 cover problems ofTransport and Evolution. ... Read more

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A collection of mathematical tables and formulae. ... Read more

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Comprehensive textbook provides both mathematicians and applied scientists with a detailed treatment of orthogonal polynomials, principal properties of the gamma function, hypergeometric functions, Legendre functions, confluent hypergeometric functions, and Hill’s equation. Lucid and useful presentations for anyone working in pure or applied mathematics or physics.
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Customer Reviews (3)

Well-written coverage of special functions
This is a well-written book, but it is not introductory at all.I wouldn't recommend this unless you are looking for a cohesive and unique book to bring your existing understanding to the next level.There are several sections that I have never seen elsewhere or at least not in this form, including the use of hypergeometric functions in conformal mapping or using these same functions to derive integral expressions from differential equations.

Rather than being a catalog of relationships, as many special function books tend to be, this book works its way along building concepts through unique applications and perspectives, in a non-traditional manner.If you just are seeking a book to look up relationships and formulas between types of functions and integrals, go get Abramowitz & Stegun or Andrews.This book will be interesting if you have had the traditional treatment of special functions already, but it could be confusing as a first exposure to special functions.

If you are looking for some more depth to your understanding of special functions and in particular hypergeometric functions (regular and confluent), this is a highly recommended book.Too bad it is out of print, but you can probably find a used Dover paperback somewhere.

Generally good but a minor mistakes occurs
This is a good concise book concerning with those functions relevant to physical applications. However, there is a mistkake at page 61 about the defintion of Gamma fuctions. In fact the second defintion is also due to Euler, and not Gauss. Gauss's one is the Factorial fuction. I hope in the future if the book is revised, this mistake can be corrected.
Another mistake (probably printing mistake ) occurs in page 62,line six. uk should be equal to I/k - ln(k+1/k ).

A Special Functions Introduction.
This is a very nice introduction to special functions, which historically have seen important applications in Physics and Applied Mathematics.

Functions and Equations studied include: Orthogonal Polynomials, Gamma Function, Hypergeometric Functions, Legendre Polynomials, Bessel Functions, Hill Equation.

I would recommend this book to 2 kinds of people:

a) Students of Physics and Applied Math;

b) Students of PURE mathematics, who having completed studying a first rigorous course in Real Anaysis, PLUS a course in Complex Analysis [Holomorphic Functions, Conformal Mapping, Analytic Continuations, etc] , want to apply whatever analytical agility they will have acquired. This sort of person will find herself applying a lot of the analysis she has learned. ... Read more