Product Description
The majority of modern instruments are computerised and provide incredible amounts of data. Methods that take advantage of the flood of data are now available; importantly they do not emulate 'graph paper analyses' on the computer. Modern computational methods are able to give us insights into data, but analysis or data fitting in chemistry requires the quantitative understanding of chemical processes. The results of this analysis allows the modelling and prediction of processes under new conditions, therefore saving on extensive experimentation. Practical Data Analysis in Chemistry exemplifies every aspect of theory applicable to data analysis using a short program in a Matlab or Excel spreadsheet, enabling the reader to study the programs, play with them and observe what happens. Suitable data are generated for each example in short routines, this ensuring a clear understanding of the data structure. Chapter 2 includes a brief introduction to matrix algebra and its implementation in Matlab and Excel while Chapter 3 covers the theory required for the modelling of chemical processes. This is followed by an introduction to linear and non-linear least-squares fitting, each demonstrated with typical applications. Finally Chapter 5 comprises a collection of several methods for model-free data analyses.

* Includes a solid introduction to the simulation of equilibrium processes and the simulation of complex kinetic processes.
* Provides examples of routines that are easily adapted to the processes investigated by the reader
* 'Model-based' analysis (linear and non-linear regression) and 'model-free' analysis are covered ... Read more

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Customer Reviews (3)

Get it while it lasts
This is an excellent reference cookbook in Computational Quantum Chemistry. It is a pity the author has now retired because it would be great to see further editions expanding on more modern topics. Even if that means adding even more pages to it. Let's hope someone can take over from it.

The book is a *must have* for anybody working in Theoretical Computational Quantum Chemistry. The book describes most methods in enough detail that you would be able to implement them yourself if you were so tempted. So, its theoretical coverage is excellent, and to top it all it is highly readable.

Now, before buying it, you must know what it tries to achieve: in real world CQC, you should not just limit yourself to trodden paths, since they are often of limited application to modern world challenges; this means that quite often you will need to modify exiting software to tweak it or add that small bit of extra functionality that you need. This is what the book is about: describing the inner working of current methods and enabling you to further the status of the field.

So, if you are looking for a newbie end-user recipe book on how to run your calculations using a software package, or looking for quick and dirty rules of thumb on which method to use for a given problem, then this is not your book. It is for serious professionals, not new starters. In that case I would rather recommend either Martin's Electronic Structure (if you're on physics) or even, better yet, Young's Computational Chemistry (which does an excellent work as an "executive review" for newbies or newcomers to the field).

OTOH, if you are really serious about professional Computational Quantum Chemistry, then this is certainly a must have book for you. It covers theory and implementation of all major algorithms, will teach you how to become a professional scientific programmer (something largely missing today -sigh) and will offer you recipes to implement the code in Ratfor, a derivative of Fortran that is independent of version/standard, that is structured and that can easily be converted to any other modern language.

Good theory, good code, good advice on programming and application... what else could you want? The code is downloadable from the author's web page, is very well written and documented and works. The only thing you might possibly notice is one missing element mentioned in passing on a tiny sentence in the book: a GNU derivative version of the latest Public Domain release of Gaussian by John Pople that might help you better understand how the old, humongous, monstruous code used in traditional packages works in real life.

Since you can now get full source code access to similar legacy packages -like GAMESS-US- and modern advanced packages -like NWchem or MPQC- and even modern DFT tools -like SIESTA, OCTOPUS or ABINIT- that is not a major loss except for nostalgics and history. It is still a shame: any google search for that ancient public domain code will show how access to the public work of a Nobel Prize has been totally lost to the public (and even scientists) due to greedy commercial interests.

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

Product Description
Drug Safety Data: How To Analyze, Summarize And Interpret To Determine Risk Provides Drug Safety/Pharmacovogilance Professionals, Pharmaceutical And Clinical Research Scientists, Statisticians, Programmers, Medical Writers, And Technicians With An Accessible, Practical Framework For The Analysis, Summary And Interpretation Of Drug Safety Data. The Only Guide Of Its Kind, Drug Safety Data: How To Analyze, Summarize And Interpret To Determine Risk Is An Invaluable Reference For Pre- And Post-Marketing Risk Assessment. With Decades Of Pharmaceutical Research And Drug Safety Expertise, Authors Dr. Klepper And Dr. Cobert Discuss How Quality Planning, Safety Training, And Data Standardization Result In Significant Cost, Time, And Resource Savings. Through Illustrative, Step-By-Step Instruction, Drug Safety Data: How To Analyze, Summarize And Interpret To Determine Risk Is The Definitive Guide To Drug Safety Data Analysis And Reporting.Key Features Include:* Step-By-Step Instruction On How To Analyze, Summarize And Interpret Safety Data For Mandatory Governmental Safety Reports* Pragmatic Tips…And Mistakes To Avoid* Simple Explanations Of What Safety Data Are Collected, And What The Data Mean* Practical Approaches To Determining A Drug Effect And Understanding Its Clinical Significance* Guidance For Determining Risk Throughout The Lifecycle Of A Drug, Biologic Or Nutraceutical* Examples Of User-Friendly Data Displays That Enhance Safety Signal Identification* Ways To Improve Data Quality And Reduce The Time, Resources And Costs Involved In Mandatory Safety Reporting* Relevant Material For The Required Training Of Drug Safety/Pharmacovigilance Professionals* SPECIAL FEATURE: Actual Examples Of An Integrated Analysis Of Safety (IAS) -Used In The Preparation Of The Integrated Summary Of Safety (ISS) And The Summary Of Clinical Safety (SCS) Reports -, And The Periodic Safety Update Report (PSUR) ... Read more

Customer Reviews (2)

Just what I need!
Just what I was looking for!A concise `how to' guide written in a plain, friendly style that demystifies health authority regulations and guidelines. Although I have company SOPs to follow, this book can help me (with my nonclinical background working in Drug Safety for a pharmaceutical company) process incoming information and interpret large amounts of safety data far more intelligently. I am particularly impressed with the various examples of `real' safety compilations the authors use to illustrate theory.

A great resource!
This book is very well written. It's chapters are well organized, and the language used is straightforward (meaning not too technical). The authors provide easy to understand definitions and they support their opinions with sound, logical rationale as well as examples. Each chapter ends with a good, health set of citations for further reading. My background is nursing and I am fairly new to pharmacovigilance so the first set of chapters reinforce what I already know and provide rationale for processes/approaches that I have been asked to perform in my role as a drug safety specialist. I truly appreciate the examples and the narrative presented. I also respect that the authors note from time to time that "this is what we are calling it....you may call it something else, but the sentinal point is..." (paraphrasing). Each chapter is brief (a compliment to getting to the point) and presents its point(s) in a concise manner. In addition, the "voices" behind the words clearly express the importance on the patient and his/her safety. This book is a great resource to have on your shelf and/or to use with members of your organization. It is a great tool, a great resource. I believe this book is a must have. ... Read more

Product 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 (2)

Wonderful advice on quantum computation
This is a wonderful book for a novice in the field of quantum chemistry. It IS NOT a textbook of quantum chemistry, and is not intended to be.
It IS a book explaining in non-technical language, how to use existing programs and techniques to do calculations of specific types in a way that will practically guarantee that an answer to the problem can be calculated.

A useful feature of the book is that most chapters end with a checklist of techniques that can be used to calculate a particular property of interest (a transition state structure, for example), in the order of ease of use. By following this order, a novice will be almost guaranteed to finally calculate the property of interest.

Another exceptional feature of the book is a large table of calculational methods, and how accurate the results obtained might be expected to be (r.m.s. deviation from experimental values). This will particularly appeal to experimentalists, who are usually frustrated by the unwillingness of theoreticians to provide error bounds on computations.

Highly recommended for all beginning users of computational chemistry programs such as Gaussian, MolPro etc.

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

Product Description
The main aim of this text is to demonstrate how computational methods are used to model chemical systems and to generate data which are complementary to experimental data. The computational techniques used in treating each problem are outlined with minimum detail of the numerical analysis involved. Each topic is illustrated with examples. ... Read more

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Chemical data analysis, with aspects of metrology in chemistry and chemometrics, is an evolving discipline where new and better ways of doing things are constantly being developed. This book makes data analysis simple by demystifying the language and whenever possible giving unambiguous ways of doing things.Based on author D. Brynn Hibberts lectures on data analysis to undergraduates and graduate students, Data Analysis for Chemistry covers topics including measurements, means and confidence intervals, hypothesis testing, analysis of variance, and calibration models. The end result is a compromise between recipes of how to perform different aspects of data analysis, and basic information on the background principles behind the recipes to be performed. An entry level book targeted at learning and teaching undergraduate data analysis, Data Analysis for Chemistry makes it easy for readers to find the information they are seeking to perform the data analysis they think they need. ... Read more

Customer Reviews (1)

Good book for chemistry students but not for instructors
In this book by Hibbert and Gooding some of the best things from other classical textbooks are nicely combined.

In Miller & Miller's "Statistics for Analytical Chemistry" the explanations are very accessible (somewhat basic and incomplete) but the software approach is missing. In Gardiner's "Statistical Analysis Methods for Chemists" the explanations are kind of complicated (but very complete) but the software approach is present even on the title.

The advantage in Hibbert and Gooding's "Data Analysis for Chemistry" consists in how briefly and simply the fundamentals of the statistical analysis of data and errors usually found on the chemical sciences are treated via the omnipresent MS Excel. Very useful are the chapters on hypothesis testing (specially normality and outliers) and calibration (specially outliers and residuals, the abuses of R² and limits of detection).

Its disadvantage is precisely the lack of insight, which makes it a great book for a first course on Analytical Chemistry but a bad one for a Physical Chemistry course (where things are no longer straight lines, model comparison is of prime importance and the implications of the hypothesis testing are more profound).

So, in conclusion: A) buy it if you're a chemistry student (it will save you a lot of work and will make a nice foundation for what's comming); B) don't buy it if you're a professor (better yet, undust your copies of Miller, Gardiner, Draper's "Applied Regression Analysis" and buy a book on data analysis with Excel). ... Read more

Product 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:

potential energy surfaces;
simple and extended Hückel methods;
ab initio, AM1 and related semiempirical methods;
density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. ... Read more

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

Product 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 (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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(Imperial College Press) Deals with the statistical treatment of experimental data in physics, chemistry and the life sciences. Uses an innovative teaching approach and simple laboratory class experiments to teach the basics of detailed statistical analysis. Uses recent ISO directives to avoid arbitrary definitions. ... Read more

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Computers have become an integral part of chemistry. Virtually all modern scientific instrumentation contains some form of computer and, indeed, the operation of many instruments has become so complex that it is impossible without some degree of computer control. It is vital for the modern student of chemistry to have at least a basic knowledge of computers, and the deeper that knowledge is, the better use will be made of the techniques available.
Computers in Chemistry provides an excellent overview of computers and their use in chemistry, giving the student an insight into both the workings of a computer and the ways in which computer facilities can be effectively applied in the study of chemistry today. Topics covered include programming hardware, laboratory software, interfacing computers with experiments and presenting computed information. ... Read more

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The combination of new laser and microscopical techniques has stimulated major advances in space-resolved chemistry in the solid phase. Structures, properties, reactions and functionalities can all be studied as a function of size, between the molecular dimension and Avogadro's volume. As a result mesoscopic chemistry has become one of the most exciting areas of scientific research. Organic Mesoscopic Chemistry focuses on organic molecular systems and outlines the most dynamic areas of research. The book demonstrates clearly that in the 21st Century mesoscopic chemistry will not only be central to the chemical sciences but will be at the hub of a wide area of interdisciplinary research. ... Read more

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Wavelets seem to be the most efficient tool in signal denoising and compression. They can be used in an unlimited number ofapplications in all fields of chemistry where the instrumental signals are the source of information about the studied chemical systems or phenomena, and in all cases where these signals have to be archived. The quality of the instrumental signals determines the quality of answer to the basic analytical questions: how many components are in the studied systems, what are these components like and what are their concentrations? Efficient compression of the signal sets can drastically speed up further processing such as data visualization, modelling (calibration and pattern recognition) and library search. Exploration of the possible applications of wavelets in analytical chemistry has just started and this book will significantly speed up the process.

The first part, concentrating on theoretical aspects, is written in a tutorial-like manner, with simple numerical examples. For the reader's convenience, all basic terms are explained in detail and all unique properties of wavelets are pinpointed and compared with the other types of basis function. The second part presents applications of wavelets from many branches of chemistry which will stimulate chemists to further exploration of this exciting subject.
... Read more

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This book reviews the modern state-of-the-art of the central problem of advanced material sciences related to the electron-nuclear interaction in solids stressed on the basic problem of the mutual influence of the fast electronic fluctuations and of slow movement of nuclei. Its main purpose is elucidation within modern solid state chemistry of the influence to the relationship between the crystal structure of a substance and its macroscopic properties. ... Read more