Customer Reviews (1)

Overview of Mthematical Preparation for Physical Chemistry
This book serves as an excellent primer for the mathematics needed in applying and understanding in physical chemistry. While some of the material is outdated, such as the chapter on how to use a slide rule, the book reviews and explains geometry, calculus, and differential equations needed to get a full understanding of physical chemistry. Being that it is an older text, it goes more in depth about the concept and does not provide specific examples. Instead it generalizes the examples so that they can be applied and manipulated as needed. This book serves as a great companion to Lionel Raff's Physical Chemistry text. ... 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 (3)

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!

Excellent treatise
This book is a follow-up to a previous release and is a great textbook for learning how to simulate atoms, molecules, and fluid mixtures using a variety of techniques.Its positive attributes includes the following:

1. The author makes it a point to explain the various phrases, acronyms, and terms common in the field, but which may confuse the novice or outsider.For example, the first chapter explains the concept of a potential energy surface, how it can be obtained, and the information that can be gleaned from it.These are simple concepts to those experienced in atomistic modeling but can be mysterious to newcomers.

2. The mathematics in the text are simple enough to be understood without the reader having to resort to proving things herself, but they are complete enough to understand how physical concepts are represented and solved.The equations are also set apart from the text such that they are easy to read.

3.There are a lot of diagrammatic figures that explain what is going on; i.e. how atoms interact via certain empirical potentials.One can also tell that the figures were made specifically to teach a concept, and are not reproductions from a publication.

4.The text is appropriate for first-year graduate students in physics, engineering, and chemistry, and the book provides chapters dedicated to quantum mechanics and thermodynamics, the two topics science and engineering students have the most difficulty in.

5.The case study at the end of each chapter are well laid out and do a good job of illustrating the concepts taught in that chapter.

6.There are a lot of flowcharts that show the process by which a calculation is carried out.See for example the appendix on determining the point symmetry of a molecule.Flowcharts are essentiall to understanding how software works, and is probably the biggest difference between computer science and all the other sciences.Computers execute instructions and programmers use flowcharts to decide how a software is put together.Classes and books in the other science and engineering majors are often devoid of flowcharts, so the use of flowcharts in this book helps the reader get into the computational mindset.

7.The list of references at the end of each chapter are primarily to review articles and articles that introduced important concepts.This provides the reader alternate sources of learning.Gone are long lists of case studies and published data.

With so many pluses, why did I give four stars instead of five?Four reasons mainly.

A. There is almost no coverage of the algorithms used to do the mathematics, whether it be diagonalizing the Hamiltonian, or an Ewald summation of interatomic potentials.For example, I do not recall reading anything about the conjugate gradient method anywhere in the book, yet this algorithm is coded into most major codes in computational chemistry like VASP, SIESTA, ADF, etc...

B. There was minimal discussion of techniques for modeling solids.There were chapters dedicated to modeling gases and liquids, but nothing on solids.This is especially disheartening considering that most of the funded chemistry (theoretical and experimental) going on today involves solids; whether it is designing new polymers, hydrogen storage for fuel cells, or examining surface catalysis.

C.A lot of the research going on today in chemistry is in the properties of surfaces and interfaces.Yet there is little mention on modeling of the concepts related to this; such as surface and interface energy, interface lattice msimatch, symmetry of slabs, etc...

D.The book emphasizes the theories behind doing a calculation, such as the Hartree-Fock method, DFT, force fields, etc..But there is only some mention on the data that can be generated by a simulation software, and how to use them.The examples I can recall are bond orders, population analysis, radial distribution function, and charge density.Other items that should have been included include density of states (vibrational and electronic), electron localization function, and optical properties such as refractive index or dielectric constant.

Overall, it is still a great book and one worth reading. ... Read more

Book Description
This is an advanced volume on quantum chemistry that will be useful for graduate students and as a reference for people in or moving into the field. It will be multi-disciplinary in nature, attracting a market in physical chemistry, spectroscopy, physics, and materials science. ... Read more

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Customer Reviews (2)

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

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Book Description
Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as topographs. The text explores carbon structures, establishing how the stability of fullerene species can be accounted for and also predicting which fullerenes will be most stable. It is pointed out that molecular topology, rather than molecular geometry, characterizes molecular shape and various tools for shape characterization are described. Several of the fascinating ideas that arise from regarding topology as a unifying principle in chemical bonding theory are discussed, and in particular, the novel concept of the molecular topoid is shown to have numerous uses. The topological description of polymers is examined and the reader is gently guided through the realms o ... Read more

Product Description
"Preface to the Abridged Form: The Abridged Form of the Mathematical Tables has been arranged primarily for the convenience of those wishing to use a book of tables in tests or examinations. The material included comprises the first 274 pages of logarithmic, trigonometric and other tables taken from the current edition fo the complete Mathematical Tables. Formulae and equations are omitted, but the Abridged Form still provides an extensive collection of tables for general use, fully adequate for all ordinary mathematical operations. Recent additions to the complete tables, which are also found in this collection, include: a fifteen page tabel of natural secants and cosecants; a table of natural logarithms in more convenient and more complete form; a table giving values for the square of the sine and cosine and their product; and a two page, four-place table of logarithms of decimal fractions." [from the book by The Chemical Rubber Publishing Company, Cleveland, Ohio, April 22, 1948] ... Read more

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Mathematics made simple to chemistry beginning students ... Read more

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Physical chemistry text on sedimentation analysis. ... Read more

Book Description
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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This volume is concerned with applications of graph theory to the study of chemical kinetics and reaction mechanisms. Methods of handling kinetic data are explained with emphasis on the derivation of rate laws and related problems. Graph-based classification and coding of reaction mechanisms along with approaches for determining their complexity are described, providing researchers with a useful tool in their search for new reaction mechanisms. The operator set approach to the structural and dynamic interrelations between chemical species is presented as a methodology for discovering new selection and prohibition rules. Also discussed are the reaction lattice technique and its application to aromaticity and pericyclic reactions, and the DARC/PELCO method, a topological tool for QSAR searching. ... Read more

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Hardbound. ... Read more

Book Description
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