Book Description
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
Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus. ... Read more

Customer Reviews (5)

Not a good book
I'm a practicing quantum chemist and I own this book, Levine, Szabo, Helgaker, etc.This is by far the worst book for many reasons.First, this book is not pedagogical, you will not learn HOW anything works, just what Jensen or common knowledge says about different methods.Second, Jensen isn't a very good quantum chemist and he's flat out wrong in some places.His remarks on relativistic effects in quantum chemistry elicited a "that's f***ing b***s**t" from an expert in relativistic quantum chemistry I know.

If you want to learn the basics of the methods, Levine, Szabo and Helgaker are the best, in order of difficulty, although review articles (free to academics) and lecture notes found on UGeorgia's CCC home page by David Sherrill are just as good for no cost.I have heard Cramer does a better job at the goal of this book, however, there's no point to writing these quasi-undergraduate textbooks since they aren't classroom-worthy, nor are they useful to any real researcher in the field.

Because one might not care for my review, here is a review in one of the foremost journals in chemistry:

Angewandte Chemie, Int. Ed., September 1999

The large and continually increasing importance of theoretical methods in the solution of chemical problems was impressively documented last year by the conferring of the Nobel price for chemistry on two extraordinary champions of this genre, John Pople and Walter Kohn. Of course, the appearance of Frank Jensen's textbook about computational chemistry could hardly have been better timed. In contrast to the numerous quantum-chemistry textbooks previously available, this book intends to cover the entire field of computational chemistry, although the main emphasis is clearly on the discussion of quantum-mechanical methods.

Jensen begins with an introductory, barely 50 page chapter about empirical force field methods. As in the rest of the book, the aspects being discussed are pleasantly geared toward the requirements of the potential user. In this manner, different parameterization strategies are discussed, and popular force fields are critically examined with regard to their fields of application and are compared to each other. Additional, modern approaches such as the determination of transition structures through force field calculations or the combination of force field methods with quantum-chemical strategies are introduced. Chapters follow in which a conventional, if also state of the art, introduction to the predominant tools of quantum chemistry - the Hartree-Fock approximations, important semiempirical methods (from the H?ckel model to PM3 and SAM1_, and current methods for the inclusion of electron correlation (configuration interaction, perturbation theory, coupled cluster) - is given. These sections are sensibly supplemented by a chapter dedicated to the different basis sets and their characteristics, in which extrapolation methods such as the different Gaussian-1 and -2, CBS, or PCI-X methods are also included. A modern theoretical textbook can naturally not be without a chapter about density functional theory, so their fundamentals and popular functionals are on 15 pages concisely introduced. Somewhat more specialized sections follow about valence-bond methods, relativistic approaches, population analysis, and the calculation of molecular properties. Subsequently, an entire discusses the accuracies of the previous introduced methods, with respect to the calculation of energies, geometries, vibrational frequencies, dipole moments, and so on. Fortunately, this discussion is not limited to the ubiquitous water molecule, but rather treats several systems that are more difficult. In the last third of this work, further points important to the subject of the book are worked through, unfortunately rather disjointedly. The relationships between thermodynamic quantities or absolute rate constants and the calculation of molecularquantities are established. The relevant methods for the optimization of minima and saddle points on potential energy surfaces are discussed and the qualitative concepts of frontier orbital theory and related approaches are expounded. Finally, simulation techniques such as the Monte-Carlo method or molecular dynamics, as well as approximate methods for the inclusion of solvent effect (COSMO, PCM, etc.) are introduced.

Based on the organization of the content and the elementary level of the presentation especially in the first part, this book serves as a useful accompanying text for application-oriented seminars and classes. As a rule, these cover a similar variety of subjects, and do not reduce the modeling and simulation methods to quantum chemistry. Beyond that, the efforts of the author to deliver a modern book that reflects the current state of the art are to be commended. Recent developments, such as hybrid strategies for the combination of force field and quantum-mechanical methods, the R12 approach in the calculations of electron correlation, or fast-multipole as well as pseudospectral methods for the efficient calculation of Columbic interactions are taken up in the discussion. Correspondingly up-to-date are the many useful references, which are as recent as 1998.

Despite this generally positive impression, there are some naturally some details that give rise to critical comments. For example, in some places the mathematical formalisms are described in great detail, while their interpretation is neglected. This is especially striking in the discussion of the density functionals. The highly complex expressions for, for example, Vosko, Wilk, and Nusair (VWN) or Lee, Yang, and Parr (LYP) correlation functionals are reproduced in all their beauty, although the actually do not reflect the underlying physics, but rather springs from purely pragmatic considerations. This reference fails, however, so that the complicated mathematics puts one off and do not impart any increased knowledge. Similar observations can be made about both the overly demanding sections about relativistic methods and the calculation of molecular properties. Here, the level is anything but elementary, much is assumed, and the description is far too compact. It is debatable, for instance, whether the highly complex discussion of propargators methods would be at all helpful to the reader of this book. Similarly, one can ask what the use the reader can make of the barely two-page appendix on the subject of ?second quantization.? which has no recognizable connection to the rest of the text. Here, less would surely have been more. Many smaller inconsistencies also blur the picture, such as when important concepts are used without comment many pages before they are introduced (e.g. ?natural orbitals?), or are never explained in greater detail (e.g. ?gradient norm?). Many misprints have also unfortunately crept in. Apart from the omission of a factor of ?N? in the definition of electron density, these are luckily only distracting and do not invalidate the contents. In the reference section in particular, one finds many wayward spellings of the authors? names. Also conspicuous is the clear and not always professionally understandable preference for Scandinavian authors in the selection of literature references.

Nevertheless, these critical comments should not obscure the fact that this book is an interesting new release. It covers the subject relevant to this area, is modern, and is over all pleasantly and understandably written. Jensen?s book will, despite the small problems, live up to the claims of being a useful introduction to the techniques of computational chemistry. It can be recommended to students of general chemistry,a s well as those scientists interested in the subject, especially in the view of its pleasantly moderate price.

Wolfram Koch
Gesellshaft Deutscher Chemiker
Frankfurt a.M. (Germany)

You can not expect that much from this book
Well, this book is a must-read for those who perform ab initio calculations. If you have enough quantum chemistry background, then this book is a good reference for your electronic structure calculations. However, you can not expect that you can learn HF, MPn, CC, CASSCF, CI, SE, etc., from this book. I think the reason for this book being so popular is because there is lack another one of the same introductory level. This book is not simple enough for a beginner as well as not deep enough for advanced readers. It does not discuss all the topic covered in the book in detail (maybe the capter of basis set is the only exception). This book is also lack of a chaper for calculating thermodynamic properties based on ab initio results. Anyway, this book may fill some gaps of my knowledge on ab initio calculations, but I do not enjoy reading it because it never helps to understand the principle of ab initio. For those who want to learn quantum chemistry/ab initio calc., this is absolutely NOT the one. Levine's quantum chemistry (5th) and modern quantum chemisty are the books written in much better style. For MM, TST/statistical mechanics chapters, which should be removed and leave more space for ab initio, I agree with other reviewers.

Worthwhile purchase
Provides an excellent overview of quantum mechanical computational chemistry methods. Discusses semiempirical, wave mechanics and density functional approaches in great detail. Also goes a good job discussing basis sets, optimization methods etc. Unfortunately, much less attention is given to other computational methods such as molecular mechanics. If one desires an overview of the entire compuational chemistry field, I reccommend Molecular Modeling by Leach. If your interests lie primarily in QM methods, this book has a more complete discussion of these methods than Leach's text.

A nice book
For a brief, general introduction to Computational Chemistry I prefer Grant & Richards', and for a deeper, detailed description of the whole filed, Leach's. Jensen is mainly oriented towards 'ab initio' methods with a touch of Molecular Mechanics.
This book starts with a short introduction to Molecular Mechanics and Dynamics, and then moves on to 'ab initio' Quantum Chemistry methods, to which it is mainly devoted and where it extends in greater detail. There, it becomes an excellent and deeper introduction to all the methods of Quantum Chemistry, and gets its true value.
Detailed descriptions of the different levels of theory, basis sets, density functional theory, semiempirical methods, relativistic methods, etc... make it an excellent introductory reading. Math coverage is just enough to undertand what is going on and how it will affect the computation, but not enough to help you write or design your own software.
There are lots of examples along the book used to illustrate the points, and an invaluable chapter comparing the different methods, their accuracy and performance and their utility in different calculations. The book carefully avoids tying to specific software packages and keeps examples on a higher level thus maintaining its applicability and generality. This is a good book for those mainly interested in Quantum Methods, wishing to learn about them, how they work and how they are applied in practice, as well as how they are implemented and what this will cost in computability and computer time. The initial chapters on MM and MD are detailed enough to provide a starting link to the methods used for more complex molecular systems.

Introduction to Computational Chemistry
This informative textbook from Jensen provides a comprehensive review of methods in computational chemistry.The equations are kept to a minimal level to ensure a focus on methodology, as opposed to pure math.This textwould suit any higher level undergraduate theoretical course. ... Read more

Book Description

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.
The following concepts are illustrated and their possibilities and limitations are given:

Customer Reviews (2)

Very good first intro to computational chemistry
The only other book I can compare this to is Cramer's, and this one is better suited to a first introduction into computatioal chemistry.I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book.This is the only text I know of (I asked my comp chem prof if he knew of any others) that walks through a Hartree Fock calculation step by step using an example.There are some mistakes in the formulas, but they are quite minor.All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry.

Rough reading
Maybe there just isn't any way into the basics of modern computational chemistry.

Lewars introduces the easy parts in a clear enough way. Potential energy surfaces make sense. Molecular mechanics has a good, intuitive feel - it's the springs-and-balls model, elaborated to include plane and dihedral angles, representing force fields derived from other sources.

After that (i.e., after p. 80), it's quantum mechanics for a few hundred pages. The premise is that the layout of electrons across a molecule determines its chemistry, and that the wave function tells where the electrons will be. Since the wave equations can't be solved exactly for anything with two or more electrons (!), it's actually approximations to quantum. That leads to two levels of opacity: quantum itself, and all the facts that were scraped off in the approximation process. At this point, the chice is binary: become fluent in quantum, or move on. There are a few nuggets to be had for the non-fluent, including some of the techniques for solving these horrendous integrals. Mostly, though, I moved on.

After the "ab initio" quantum mechanical methods, Lewars presents the semi-empirical models. These deal with simplified models of wave functions. Unlike ab initio methods, which stand on almost purely theoretical models, semi-empirical methods are informed by experimental data. They are based on the electron wave functions, as are the ab initio methods, but use approximations calibrated by experimental results. The book's final section presents density functional theory (DFT), another technique for estimating where the electrons will be.

This book demands a lot of the reader, more than I came in with or had time to develop. I was able to use it to get a working vocabulary of the major kinds of computations, the general categories of approach to modeling, and a rough idea of the techniques and complexities involved. I need a little more information than that, but not the immediate leap into the deep end presented here.

I look forward to a review by someone more knowledgeable. For now, my only real criticism of this book is lack of glossary. Initialisms and acronyms abound. It would have made the going a lot easier if the book had one place where I could refresh my memory on the dozens or hundreds of abbreviations. ... Read more

Book Description

Customer Reviews (2)

Nice exposition on the inner workings of computational quantum chemistry.
David Cook's book, pun-fully referred to as the 'Cook-book', is a very easy to read exposition through the inner workings of computational chemistry. Cook covers all the major topics from general Hartree-Fock theory through more exotic methods such as Moeller-Plesset perturbation and coupled-cluster theories and their implementation in Fortran (some C). Next to the theoretical models, the Cook-book cooks up a rudementary integral evaluation program and offers tips and pseudo-code for integral storage and handling. If you are new to coding, this book also interjects appendices throughout detailing ways of housekeeping computer code and creating internal documentation on different subroutines with external open-source programs. Overall, this is a must-have for any computational chemist whether they code or not simply as a reference of the coding details of modern theoretical models. For the price, you couldn't hope to find a better reference.

My views on Computational Quantum Physics
I have much experence writing books, and I have found that all other subjects are boring, and computational quantum chemestry was intullectually stimulating.You will be entralled and involved in the book from the timethat you pick it up.It is also a great resource for all of the colledgestudent planning to study this and are currently.I highly reccomend thisbook to anyone else who feels that their life just isn't complete. ... Read more

Book Description
VOLUME 25

Reviews in Computational Chemistry

Kenny B. Lipkowitz and Thomas R. Cundari

This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry.

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 SOCIETYDownload Description
FROM REVIEWS OF THE SERIES ""Reviews in Computational Chemistryremains 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 ... Read more

Book Description
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 Topic
The 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 Title
Valence 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. ... Read more

Book Description
The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models that permit the correlation and interpretation of the data, and also provide a predictive capability. The latter being of course a key motivation for these efforts. Linear solvation energy relationships have been quite successful in this respect and accordingly receive considerable attention. Other effective approaches, including computational ones, are also being pursued, and are discussed in several chapters. This is an area that is continually evolving, and it is hoped that the present volume will convey a sense of its dynamic nature. ... Read more

Book Description
"[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry."
-Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models

Computational Organic Chemistry provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource:
*

Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more
*

Features sidebars that offer a personal look at some of the leading practitioners in the field
*

Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem
*

Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at www.trinity.edu/sbachrac/coc/

This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry. ... Read more

Book Description
The uses of computers in chemistry are many and varied, from the modelling of solid state systems to the design of complex molecules which can be used as drugs.This Primer provides an introduction to the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research.In this clearly written text, the authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction.An introductory chapter outlines the hardware and software available, and looks at some applications and developments.Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design.Whilst emphasizing the use of computers to model biological systems, and the authors explain how the methods can be applied to a whole range of chemical problems.This primer will give students of chemistry a sound appreciation of the many ways in which modern computational methods can be used to solve real chemical problems. ... Read more

Customer Reviews (2)

Conceptual, not practical foundation
What this book does, it does reasonably well. Its real strength is in the basic quantum mechanical principles that bind atoms and that cause molecualr interactions.

The authors carry this forward, using concise mathematics, to derive electron distributions and small-scale molecular conformations. The third chapter addresses conformations of larger molecules, starting with rigorous computations of each conformation's energy, then backing down to some approximation techniques. The fourth chapter packs in a number of concepts, prehaps too many: solvation, statistical mechanics, and a little bit of molecular mechanics. Chapter five skims over protein and DNA folding, and chapter 6 discusses small-molecule (drug) interactions with proteins.

Although the authors start the book noting the intense computational requirements, they never give explicit techniques for performing those computations efficiently. The math is the abstract form, close to the quantum mechanics, and rarely the form of a practical computation. In fact, the math is abstract enough that I'd be hard pressed to come up with real limits of integration in many cases. The authors make some effort to use their equations to support intuitive understanding, but sometimes focus too much on the formulas themselves instead of their meanings.

I can't fault the book for being written in 1995 - by the standards of computational chemistry, that's a bit dated now. Still, almost all of its references date from 1990 or earlier. They weren't the freshest even when the book was written.

The book does give a broad view, high-level survey of the quantum mechanical view of chemistry. It omits many more modern practices though: finite element approximations to molecule structure, grammar-based analysis of RNA folding, and Markov models for structure prediction. It also omits the knowledge needed to reduce abstract physics to practical calculations. Use this as an introductory survey, but use other books for knowledge you can put to work.

A concise introduction to Comp. Chem.
This small booklet is an excellent introduction to computational chemistry for the novice. Provides an easy to read, description of the field, its methods, applications and utilization. Covers everything: 'ab initio' quantum mechanics, molecular mechanics and dynamics, modelling of biological macromolecules with a short introduction to sequence analysis, QSAR and computational pharmacology.
While it won't provide an in-depth view of the methods, it manages to convey enough detail to understand the basics. A must have for anyone desiring to enter the exciting field of Molecular Modelling. ... Read more

Book Description
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.
* Focuses on when and how to apply different computational techniques.
* Addresses computational chemistry connections to biochemical systems and polymers.
* Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
* Describes how the choice of methods of software affects requirements for computer memory and processing time.Download Description
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.

• Focuses on when and how to apply different computational techniques.
• Addresses computational chemistry connections to biochemical systems and polymers.
• Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
• Describes how the choice of methods of software affects requirements for computer memory and processing time.

Customer Reviews (1)

A nice practical guide for the non-specialist
This book is targeted at working chemists (not theorists) and engineers, who want to use computational chemistry to address real-world research problems.It does a good job of providing a general overview of a wide number of techniques with an emphasis onpractical considerations, such as the appropriateness and accuracy of the various techniques for a given type of problem, and the potential pitfalls that must be avoided. It does a great job of explaining the jargon and technical nomenclature, which would otherwise stump new-comers to the field, including short descriptions of the various levels of theory (Semi-empirical Methods, HF, DFT Methods, Perturbation theory, CI, CC, etc...), Basis Sets (STO-3G, 6-31G, CBS, LANL2DZ, etc...), calculation types (geometry optimization, frequency calculations, population analysis), and so on.In addition it has a very useful appendix containing short reviews of about 30 different software packages used in the field.

While the book is a useful practical guide, the potential buyer should recognize that it is not intended to be a textbook on Quantum Chemistry.It provides a general overview of the various theories, indicating some of the major assumptions, but does not delve into any details of how the theories actually work or are implemented.It contains very little math and doesn't even attempt to explain how to solve the few equations it does have (the obvious assumption being that the computer will solve them).All of this is fine for the stated goal of the book, but the reader should realize that if he really wants to learn Quantum Chemistry, rather than just run a software program that uses it, he should at least find another book to read in conjunction with this one.

On the practical side, this book does a good job of pointing out the weaknesses and strengths of the many computational chemistry techniques.It also provides instructions for setting up calculations and, more importantly, recommendations for what to do when the calculations fail.On the downside, because the bookcovers such a wide range of topics and does not focus on a single software package or type of calculation, the advice or recommendations are sometimes too general to be of much use.Nevertheless, armed with this book, one of the many available computational chemistry software packages, and its corresponding user's manual any competent chemist or chemical engineer should quickly be able to start running useful calculations. ... Read more

Book Description
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research. ... Read more

Book Description
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding tomarket demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods. ... Read more

Book Description
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis. ... Read more

Customer Reviews (1)

Amazing and Witty
Cundari has done a great job of pooling together the great minds in this field and arranging a masterpiece of computational techniques in the organometallic arena. The book is both concise and yet comprehensive, detailed and yet brief, startling and yet strangely comforting. Buy it, read it, and enjoy it. More importantly, use it. ... Read more

Book Description
Includes 500 complex illustrations in full color.
* Thorough cross referencing and Definition Entries (one paragraph dictionary articles).
* Reference list contains not only traditional material, but also FTP and HTTP sites and similar entries to electronic sources.
* Contributions from more than 300 leading computational chemists.
* von Rague Schleyer is also the editor of Wiley's well-known Journal of Computational Chemistry. ... Read more

Book 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

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

Book Description
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

Book Description

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Book Description
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).

Features of this book:

• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD

• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers

• Provides chemical reactions, interfaces, catalysis, surface phenomena and solids

Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications. ... Read more

Customer Reviews (1)

Increasingly Powerful Simulations
Molecular dynamics has finally come of age in the last 10 years. Computers are now powerful enough that you can construct ever more realistic simulations of particle-particle interactions.

Certainly, since the 1950s, there have been molecular dynamics simulations. But because of severe computational constraints, those might have been in two dimensions or even one.

This book goes far beyond those humble beginnings. It describes two and three dimensional spaces wherein the molecules roam. In case you wonder why anyone would treat two dimensional spaces nowadays, keep in mind that a lot of industrial chemistry revolves around catalysis. And this may often be on a solid substrate which might be adequately modelled as flat.

Plus, the book describes how you are no longer restricted to just atoms interacting via isotropic van der Waals forces. Now you can use the active unfilled orbitals in atoms and molecules, and build quite complex molecules, some of biological importance, and collide them. Here the quantum mechanics is usually simplified to a semiempirical computation of a potential energy surface for the molecule.

Parts of the book also describe simulations of truly quantum systems. Still quite intensive. Here, you are usually restricted to small molecules. ... Read more