Introduction to Computational Chemistry

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.

Customer Reviews:

Not a good book.......2006-04-18

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 molecular quantities 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.......2002-09-21

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.......2001-11-21

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.......2001-08-30

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.......2000-06-12

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 text would suit any higher level undergraduate theoretical course.

Introduction to Semimicro Qualitative Analysis (8th Edition)

Average customer rating:

Dealing with the Unknowns? Then, this is the book for you.

Introduction to Semimicro Qualitative Analysis (8th Edition)
Joseph T Lagowski , and C. H. Sorum
Manufacturer: Prentice Hall
ProductGroup: Book
Binding: Paperback

Analytic | Chemistry | Science | Subjects | Books

General & Reference | Chemistry | Science | Subjects | Books

General | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Medicine | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

Chemistry: The Molecular Nature of Matter and Change
General Chemistry: Principles and Modern Applications (9th Edition)
Animal Diversity

ASIN: 0130462160

Book Description

M->CREATED

Customer Reviews:

Dealing with the Unknowns? Then, this is the book for you........2004-06-28

Invariably, the final semister/quarter of General Chemistry involves determining the ions contained in an unknown solution. This can be a frustrating time for a student, which is in many instances due to the lack of clearly written and understandable laboratory procedures. When I took the class, I thankfully had a savvy professor who utilized this book (the Sixth edition) as the sole laboratory procedures. As a consequence, I did well in the lab (grade was an A) and had a positive experience.
As a teaching assistant in graduate school, I recalled how useful this book was and developed my lectures based on its content (the Chemistry department at that university utilized its own "home grown" book of procedures which were sadly lacking in clarity). This book contains much of the necessary background in reaction kinetics, solution phenomenon, and ionic properties for each group that a student needs to perform and understand the experiments. Two of the most important and indispensable aspects of this book are the flow charts and the questions in each chapter. The flow charts provide a clear, overall picture of the procedures and are easy to follow. I implemented flow charts similar to these in my class with much success. Many of my students copied those flow charts and gave them to classmates in other laboratory sections. The questions were VERY helpful in clarifying how separations of the ions could be successfully achieved and the importance of reaction conditions during these separations. The questions, or variations of them, also made good lab quiz questions. (Hint, hint.) I highly recommend answering the questions prior to performing the lab to give yourself a better idea of what to expect when following the procedures. With this book and good laboratory techniques, you should have no problem acing the Unknowns.

Dynamic Mechanical Analysis: A Practical Introduction

Average customer rating:

It may help yr experiment
What I needed, when I needed it
Finally! The Book That Spells Out The Answers To Questions.
Finally! The Book That Spells Out The Answers To My Question
I'm hoping for an expanded second edition....

Dynamic Mechanical Analysis: A Practical Introduction
Kevin P. Menard
Manufacturer: CRC
ProductGroup: Book
Binding: Hardcover

Analytic | Chemistry | Science | Subjects | Books

General & Reference | Chemistry | Science | Subjects | Books

Industrial & Technical | Chemistry | Science | Subjects | Books

General | Science | Subjects | Books

General | Engineering | Professional & Technical | Subjects | Books

Look Inside Science Books | Trip | Specialty Stores | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

An Introduction to the Mechanical Properties of Solid Polymers
Introduction to Physical Polymer Science
Biomaterials Science, Second Edition: An Introduction to Materials in Medicine

ASIN: 0849386888

Book Description

Although dynamical mechanical analysis or spectroscopy has left the domain of the rheologist and has become a prevalent tool in the analytical laboratory, it is still common to hear, "What is DMA, and what will it tell me?" or "I think I could use a DMA, but I cannot justify its cost." Previously, the novice in the field had to sort through texts on thermal analysis, rheology, and materials science just to find basic information - until now. This book provides the chemist, chemical engineer, or materials scientist with a starting point to understand the applications of dynamic mechanical analysis, its workings, and its advantages and limitations. Discussions include: · rheological concepts · stress-strain · data handling · experimental techniques and considerations · test methods, such as frequency sweeps and time-temperature curves · data analysis

Customer Reviews:

It may help yr experiment.......2006-07-03

The clear text will guide my experiment in composites.

The DMA technique may be helpful on several materials dynamic-mechanical characterization and this book introduces the why and how to.

Good investment to my thesis!

What I needed, when I needed it.......2001-09-27

I needed to get up to speed on DMA fast and I got what I needed. It didn't provide all the info I required for my specific application (submicron thin films) but it did provide a sound foundation for further investigation. This is truly what it claims to be, a practical introduction, many thanks to the author.

Finally! The Book That Spells Out The Answers To Questions........2000-02-09

I spent many hours researching for a Thermal Mechanical textbook that was packed full of "Get Down To The Point Answers". Let's face it, there are not many current Thermal Analysis textbooks for sale. The books I've seen are too scrambled with no understanding at the end. This book was VERY informative, and it answered my questions. Special Thanks to the author. Please write many more books with the same intentions in mind: "We would like to understand and learn from what we read"! Thank You!

Finally! The Book That Spells Out The Answers To My Question.......2000-02-09

I'm hoping for an expanded second edition...........1999-11-19

I ordered this book based on the other review here onamazon.com and was looking for a bit more. A fair bit of the contentis already covered by free application notes on the web and sales literature that the makers of DMA instrumentation pass out for free. If your looking for a solid treatment of the polymer physics of DMA testing, that's not this book; maybe it hasn't been written yet. If you just want to relate DMA testing to real world environments and effects, then there aren't enough good examples in the book or a method to make this book worth the price.

Book Description

Stereochemistry remains an actively changing area of knowledge. Topics include chirality, the determination of absolute configurations, stereochemical descriptors, chiroptic properties, asymmetric synthesis, the resolution of racemates, confirmational analysis of both alkanes and heterocycles and much more. In addition to figures, equations and tables, it is profusely illustrated with examples both historical and current.

Customer Reviews:

Great for those who are begining.......2000-06-15

This is an excelente book, for students of College first semesters ,you can learn a lot about chiral molecules and stereo ysomers, the Ingold rules and synthesis of molecules with an specific optical activity or with a nedded conformation a configuration.

Book Description

The new edition highlights some of the latest techniques such as supercritical fluid chromatography and capillary electrophoresis. The addition of spreadsheet exercises and problems throughout the text provides students with a more modern approach to analytical chemistry.

Customer Reviews:

A Dismal excuse for a book.......2007-10-01

Not impressed. I am a Chem major in my Senior year and I can say with certainty that this book is worthless. The examples are poor, and the problems at the end of each chapter require knowledge not covered within said chapter. I'm not sure what book is better, i'm already out too much money for this one and not wasting more on another one!

Not worth it.......2007-02-16

I had homework to do, and since my teacher just ASSUMES everyone has had statistics, he breezed through the stat portion in just a lecture.
Well, I hadn't had any stats at all, and needed the solutions manual to try to work out the problems.
The solution manual is the exact same as what is in the back of the book. Just the answers to SOME of the problems. Not all. Doesn't show steps.
Horrible.
I wasted my money.

A Very Poor Book.......2006-12-15

I am a CHEM major and I was consistently surprised at how many typos and flat-out errors the SEVENTH edition of this book had - seven editions and still poor editing! The examples that are provided are for simpler problems and when you go to do homework, you're lost. Also, instead of using less than a penny's-worth of ink and printing the equation that they are using in an example, it will just refer you back to another page in the book where it was introduced. Some problems require several equations, and you're flipping back and forth all-over the book just to see what equations they are using.
If you're stuck with this book, I recommend you somehow obtain the INSTRUCTORS' solutions manual (or at least the students' solutions manual) so you can actually do the homework.
I also bought a used, previous edition of the Harris Quantitative Analysis textbook. You can get it and a solutions manual pretty cheap if you get a previous version and it's a good book that will explain what Skoog tries to explain so poorly.

Prepare to waste your time.......2005-10-20

This solutions manual is not nearly as helpful as the manuals that accompanied my past gen-chem and o-chem textbooks. The solutions are filled with numbers that have no units , steps are skipped, and there aren't sufficient explanations for tough problems. Overall, this manual does not allow for efficient use of study time. Also, This manual is only about 1/3 the thickness of the text book.

Good text for intro, general analytical course(s).......2003-01-23

We use this text (now in its 7th edition) for both our Analytical I (chemical analysis) and Analytical II (instrumental analysis) courses. They are both 1-semester courses at the sophomore year, and this text is just the correct level and length to cover both courses. There are a number of broad sections, each of which is divided into several chapters. Roughly the 1st half covers chemical methods and the second half covers the instrumental methods. There are also a few chapters devoted to statistical analysis.

The sections are reasonably independent and can be done in pretty much any order, giving a great degree of flexibility. The text itself is easy to read with numerous descriptive diagrams. I say this for second-year level courses - the text is too superficial for higher levels. There is a good mix of descriptive chemistry to give the student a feel for the chemistry behind the analyses. Finally, there are adequate exercises at the end of the chapters, some of which are cumulative with previous sections. There is also a very handy tutorial on the use of Microsoft's Excel for use in a course like this, including some specific exercises in using the spreadsheet. I find it very helpful, and not at all exclusive for those using Excel since Quatro-Pro (and Lotus?) is very similar and contains help files that translate from Excel parlance.

Book Description

First explaining the basic principles of liquid chromatography and mass spectrometry and then discussing the current applications and practical benefits of LC-MS, along with descriptions of the basic instrumentation, this title will prove to be the indispensable reference source for everyone wishing to use this increasingly important tandem technique.

First book to concentrate on principles of LC-MS
Explains principles of mass spectrometry and chromatography before moving on to LC-MS
Describes instrumental aspects of LC-MS
Discusses current applications of LC-MS and shows benefits of using this technique in practice

Download Description

"This series of books provides coverage of all of the major analytical techniques and their application in the most important areas of physical, life and materials science. Each text is presented in an open learning/distance learning style, in which the learning objectives are clearly identified. The reader's understanding of the material is constantly evaluated by the use of self-assessment and discussion questions. The combination of gas chromatography with mass spectrometry (GC-MS) has been a routine analytical tool for many years, while the related hybrid technique of liquid chromatography-mass spectrometry (LC-MS) is a rather more recent development. However, with the advent of new interfacing technology, the benefits of this powerful hybrid analytical method are now currently being realised, as witnessed by the exponential growth in applications of this technique in both the chemical and life sciences. The topics covered in this text include the following: The basic principles of liquid chromatography and mass spectrometry. The limitations of the component techniques when used in isolation, and how a combination of the two allows these to be overcome. Descriptions of the various approaches, including thermospray, electrospray and atmospheric pressure chemical ionization, which are used to interface the two techniques, along with the advantages and disadvantages of each system. Illustrative examples of the applications of LC-MS, including the molecular weight and structure determinations of both biopolymers and low-molecular-compounds, along with the development of quantitative methods. Key features include: The provision of many discussion and self-assessment questions throughout the text, thus providing opportunities for testing the reader's understanding of the subject matter. Presented in the AnTS (open learning/distance learning) style, it is ideal for use as both a self-study guide and as the basis of a taught course.

Customer Reviews:

A very good book for beginners and students.......2005-07-19

This book is very fundamental. For someone with little knowledge about HPLC-MS, this is the right book for him/her. IF you want to learn LC/MS, start with this book.

Introduction to Fluorescence Spectroscopy (Techniques in Analytical Chemistry)

Average customer rating:

Introduction to Fluorescence Spectroscopy (Techniques in Analytical Chemistry)
Ashutosh Sharma , and Stephen G. Schulman
Manufacturer: Wiley-Interscience
ProductGroup: Book
Binding: Hardcover

Analytic | Chemistry | Science | Subjects | Books

General & Reference | Chemistry | Science | Subjects | Books

General | Science | Subjects | Books

Statics | Physics | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Medicine | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

Principles of Fluorescence Spectroscopy

ASIN: 0471110981

Book Description

An accessible guide to all aspects of molecular fluorescence spectroscopy This book introduces the uninitiated reader to the growing body of analytical methods based on molecular fluorescence. Geared to practitioners with no particular training or exposure to the field, it highlights fluorescence spectroscopy's tremendous appeal in present-day pharmaceutical, biomedical, and environmental analysis. Written by two highly respected experts in the field, Introduction to Fluorescence Spectroscopy covers all aspects of the technology-physical fundamentals, instrumentation, methods, and applications. The information is offered at 0a very practical level and addresses a broad range of chemical, physical, biological, and geological problems. The authors incorporate recent advances in commercially available instrumentation as well as fluorescent derivatizing agents, provide many examples of state-of-the-art applications, and discuss future trends. Concise, accessible, up-to-date, Introduction to Fluorescence Spectroscopy is an indispensable reference and an invaluable primer for those involved in the field of analytical science and other professionals interested in this fast-evolving analytical technique.

An Introduction to Analytical Atomic Spectrometry

Average customer rating:

An Introduction to Analytical Atomic Spectrometry
L. Ebdon , E. H. Evans , Andy S. Fisher , and S. J. Hill
Manufacturer: Wiley
ProductGroup: Book
Binding: Paperback

Analytic | Chemistry | Science | Subjects | Books

General & Reference | Chemistry | Science | Subjects | Books

General | Science | Subjects | Books

Statics | Physics | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
ASIN: 0471974188

Book Description

An Introduction to Analytical Atomic Spectrometry is a thoroughly revised and updated version of the highly successful book by Les Ebdon, An Introduction to Atomic Absorption Spectroscopy. The change in title reflects the number of significant developments in the field of atomic spectrometry since publication of the earlier book. New topics include plasma atomic emission spectrometry and inductively coupled plasma mass spectrometry. Key features:
* Self assessment questions throughout book to test understanding
* Keywords highlighted to facilitate revision
* Practical exercises using modern techniques
* Comprehensive bibliography for further reading
The accessibility of An Introduction to Analytical Atomic Spectrometry, makes it an ideal revision text for postgraduates, or for those studying the subject by distance learning.

Books:

Books Index

Books Home

Recommended Books