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.
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:
- 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.
Customer Reviews:
Very good first intro to computational chemistry.......2004-08-28
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.......2004-05-12
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.
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Computational Methods in Physics, Chemistry and Biology: An Introduction
Paul Harrison
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Book Description
Author Franz J. Vesely offers students an introductory text on computational physics, providing them with the important basic numerical/computational techniques. His unique text sets itself apart from others by focusing on specific problems of computational physics. The author also provides a selection of modern fields of research. Students will benefit from the appendixes which offer a short description of some properties of computing and machines and outline the technique of 'Fast Fourier Transformation.'
Customer Reviews:
Review from Measurement and Control Volume 37/1 Feb 04.......2004-03-09
....provides a good working knowledge of the techniques used to solve problems in hydrodynamics, quantum mechanics, and statistical mechanics. To get the most out of the book, the reader should be familiar with vector notation (div, grad and curl), matrix algebra, the theory of ordinary and partial differential equations, and Monte-Carlo simultation techniques. The 2nd edition of Franz Vesely's book includes recent developments in lattice-gas cellular models for hydrodynamics such as the Lattice Boltzmann method. This is an advance on the Frisch, Hasslacher and Pomeau model. The conclusion is that any book attempting to contemporise the field of computational physics will always be worth the expenditure; it not only reaffirms background theory, but also points the way to new ideas and fresh applications. Review by Paul Barker
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Santa Cruise: A Holiday Mystery at Sea (Holiday Mysteries)
ASIN: 0743497287
Release Date: 2006-03-21 |
Book Description
In a riveting thriller from the #1 bestselling Queen of Suspense, a young woman is ensnared into returning to the childhood home she wanted to leave behind forever -- and where her hidden past emerges with a new and deadly twist.
Ten-year-old Liza Barton shoots her mother while trying to protect her from her violent husband -- Liza's stepfather. While the death is ruled accidental, the tabloids still compare Liza to the child murderess Lizzie Borden.
Liza's adoptive parents change her name to Celia and try to erase all traces of her past. Widowed after a brief marriage in which she had a son, Jack, she remarries a young lawyer. Celia is happy until, on her birthday, he presents her with a gift -- the house where she killed her mother. On moving in, they find the words LITTLE LIZZIE'S PLACE - BEWARE painted in red letters on the lawn. When the real estate agent who sold the house to her husband is murdered, she becomes a suspect. As she struggles to prove her innocence, Celia and her little son are being stalked by the killer.
Download Description
"In a riveting new thriller from America's Queen of Suspense, a young woman is ensnared into returning to a place she had wanted to leave behind forever -- her childhood home. There, at the age of ten, Liza Barton had shot her mother, trying desperately to protect her from her estranged step-father, Ted Cartwright. Despite his claim that the shooting was a deliberate act, the Juvenile Court ruled the death an accident. Many people, however, agreed with Cartwright, and the tabloids compared her to the infamous murderess Lizzie Borden, pointing even to the similarity of their names. To erase Liza's past, her adoptive parents change her name to Celia. At age twenty-eight, a successful interior designer in Manhattan, she marries a childless sixty-year-old widower, Laurence Foster, and they have a son. Before their marriage, she reveals to him her true identity. Two years later, on his deathbed, he makes her swear never to tell anyone so that their son, Jack, will not carry the stigma of her past. Two years later, Celia is happily remarried. Her peace of mind is shattered when her new husband, Alex Nolan, surprises her with a gift -- the house in Mendham, New Jersey, where she killed her mother. On the day they move in, they find the words little lizzie's place -- beware painted on the lawn, splotches of red paint all over the house, and a skull and crossbones carved into the door. More and more, there are signs that someone in the community knows Celia's true identity. When Georgette Grove, the real estate agent who sold the house to Alex, is brutally murdered and Celia is the first on the crime scene, she becomes a suspect. As Celia fights to prove her innocence, she is not aware that she and her son, Jack, are now the targets of a killer. "
Customer Reviews:
Worst book ever.......2007-08-31
I have been listening to the Audio Book version of this novel. I've never written a review before, nor have I ever listened or read anything by Mary Higgins Clark before. This book is so awful that it's laughable and I just had to go to Amazon and read some other thoughts. Surprised I was, no flabbergasted, to find good reviews! If you're at all a discerning reader/listener, you can approach this epic for a good laugh, or forget it.
NO PLACE LIKE HOME.......2007-07-30
GREAT BOOK ON CD. I ENJOY LISTENING TO IT WHILE ON LONG DRIVES IN MY CAR.
Interesting Plot.......2007-07-15
Mary Higgins Clark once again delivered an enjoyable book. It was based on a grown women who killed her mother when she was a child. The characters were well developed as was the story line. There was one part of the mystery which was apparent from almost the beginning but there were some twists.
Still the Reigning Queen of Suspense!.......2007-07-09
"No Place Like Home" suggests a novel that would take place in a cozy farmhouse with a porch swing and a grapevine wreath on the door. The scents of fresh baked bread and a slow cooker full of roast with potatoes and carrots would be wafting through every room. A cool breeze would billow Priscilla curtains, as muffled sounds of a family's joyful interaction would be heard throughout the house.
Wrong.
Mary Higgins Clark's newest mystery novel is set in a home that holds chilling memories of murder for the woman who lived there as a child.
When her new husband bought the beautiful older house for her as a surprise, he believed it would be the house of her dreams. He had no way of knowing that for twenty-four years, it had been the house of her nightmares.
Mary Higgins Clark has done it again, retaining her title as Queen of Suspense.
Entertaining, but a bit farfetched........2007-06-28
I could go into the plot of the book here, but I believe that there are more than a handful of reviews that have already covered it. Instead, let me give my impression of this tale. Mary Higgins Clark seems to focus the entire storyline on a little known New Jersey law that states the responsibility to reveal any disturbing facts about a house to a potential buyer. Out of this law, she has created this book.
I am a big fan of Mary Higgins Clark and this work is entertaining and surprising to say the least. But, there are just too many people with not quite a good enough memory to remember Celia/Liza. For a story of her killing her mother and seriously wounding her step-father, no one ever bothered to keep tabs on little Liza which gave her the chance to go far away and erase her past.
But, wait, there are some who do remember and there is one who fools everyone. In the end, the brave Celia who is so level-headed and has successfully established herself both economically and professionally is so easily fooled by the one she trusts the most. Sorry, but just a bit too farfetched to believe. While the story is wonderfully told, as are all MHC novels, this one borders on the line between suspense and fantasy.
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No Place Like Home: The Literary Artist and Russia's Search for Cultural Indentity (S U N Y Series, Margins of Literature)
Amy C. Singleton
Manufacturer: State University of New York Press
ProductGroup: Book
Binding: Hardcover
General
| Literature & Fiction
| Subjects
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| Classics
| Comic
| Contemporary
| Literary
General
| Criticism & Theory
| History & Criticism
| Literature & Fiction
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Eastern European
| World Literature
| Literature & Fiction
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Russian
| World Literature
| Literature & Fiction
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Russian
| Classics
| Literature & Fiction
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General
| Foreign Languages
| Reference
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ASIN: 0791433994 |
Book Description
Explores the way that four major works of Russian literature--Gogol's Dead Souls, Goncharov's Oblomov, Zamiatin's We, and Bulgakov's The Master and Margarita--define a cultural "self" for the Russian people. Focusing on the deep cultural currents that pull Russian society in contradictory ways, Noplace Like Home also explores the writer's struggle to overcome these tensions through the creation of a literary utopia.
Noplace Like Home uses four masterpieces of Russian literature--Nikolai Gogol's Dead Souls, Ivan Goncharov's Oblomov, Evgenii Zamiatin's We, and Mikhail Bulgakov's The Master and Margarita--to show the successes and failings in Russia's search for home and self. Interdisciplinary in spirit, Noplace Like Home introduces Russian culture for the first time to the field of "home studies," which explores human identity in terms of man's relationship with domestic space. This broad social context, together with general cultural patterns expressed in the novels, encourages readers to consider even the most current events in Russian society--where identity and stability are again key issues--in terms of "home," "homelessness," and "noplace."
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Nothing Better: No Place Like Home
Tyler M. Page
Manufacturer: Dementian Comics
ProductGroup: Book
Binding: Paperback
General
| Comics & Graphic Novels
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General
| Graphic Novels
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Contemporary
| General
| Literature & Fiction
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ASIN: 0972080139 |
Product Description
4 Exciting Mysteries
Books:
- Introduction to Macromolecular Crystallography
- Ion Mobility Spectrometry, Second Edition
- Ionic Polymerization And Living Polymers
- Laboratory Experiments for Introductory Organic Chemistry
- Materials Science in Static High Magnetic Fields
- Metal Ions in Biological Systems
- Metal Oxides: Chemistry and Applications (Chemical Industries)
- Metallocenes 2e V1 & 2 - Synthesis, Reactivity, Applications
- Modeling and design of step-growth polymerization in reactive distillation processes
- Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
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