Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics

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.

Book Description

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations.
Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules.
A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Customer Reviews:

Accelrys advertisement.......2007-01-17

This book describes what is essentially docking calculations in the context of the Accerlys software. The text is very qualitative and does not provide enough instruction to do any "molecular modeling". It seems to be more guidlines for various software packages sold by Accerlys.

Applying Molecular and Materials Modeling

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Comprehensive review of the atomistic simulations field

Applying Molecular and Materials Modeling

Manufacturer: Springer
ProductGroup: Book
Binding: Hardcover

Modeling & Simulation | Computer Science | Computers & Internet | Subjects | Books

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ASIN: 1402009062

Book Description

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Customer Reviews:

Comprehensive review of the atomistic simulations field.......2004-01-02

This book attempts to do two things.

1. Introduce the reader to the science, techniques and applications of atomistic simulations of crystalline and molecular systems.

2. Compare and contrast the quantity and quality of atomistic simulations in different geographies (US, Japan and Europe primarily).

This work succeeds on both counts. There is enough scientific background on the simulation techniques for people in related fields (chemistry, physics, materials science) to understand.

Overall, the text is easy to read, there are many references, all data that can be put into tables/charts has been, and the math is kept to a minimum. There is good coverage of techniques, algorithms, and software codes used in simulations. This book also provides a needed history of atomistic simulations; citing related Nobel Prizes, scientific breakthroughs, major software developments, and important test cases.

Book Description

Chronicles recent successes in the application of computer-aided molecular design to the development of new agrochemicals, materials, and pharmaceuticals. Provides an overview of many state-of-the-art modeling techniques, including CoMFA, molecular dynamics, de novo ligand design, QSAR, molecular orbital methods, and genetic algorithms. Includes computational studies of pharmacokinetic properties such as transport and metabolism. Describes modeling of interfacial phenomena, including organic and inorganic surfaces.

IUTAM Symposium on Computational Approaches to Multiphase Flow: Proceedings of an IUTAM Symposium held at Argonne National Laboratory, October 4-7, 2004 (Fluid Mechanics and Its Applications)

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IUTAM Symposium on Computational Approaches to Multiphase Flow: Proceedings of an IUTAM Symposium held at Argonne National Laboratory, October 4-7, 2004 (Fluid Mechanics and Its Applications)

Manufacturer: Springer
ProductGroup: Book
Binding: Hardcover

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ASIN: 1402049765

Book Description

The book provides a broad overview of the full spectrum of state-of-the-art computational activities in multiphase flow as presented by top practitioners in the field. Starting with well-established approaches (point-particle models, volume-of-fluid, level set, and front capturing for free-surface flows) it builds up to newer methods for large-eddy simulations, extended particles in Navier-Stokes flows, the lattice-Boltzmann method, molecular dynamics techniques and compressible flows with shock waves. These methods are illustrated with applications to a broad spectrum of problems involving particle dispersion and deposition, turbulence modulation, environmental flows, fluidized beds, bubbly flows, and many others.

Molecular Modeling Applications in Crystallization

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Molecular Modeling Applications in Crystallization

Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Paperback

Crystallography | Chemistry | Science | Subjects | Books

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Book Description

Crystallization is an important purification process used in a broad range of industries, including pharmaceuticals, foods, and bulk chemicals. In recent years, molecular modeling has emerged as a useful tool in the analysis and solution of problems associated with crystallization. Modeling allows more focused experimentation based on structural and energetic calculations instead of intuition and trial and error. This book offers a general introduction to molecular modeling techniques and their application in crystallization. After explaining the basic concepts of molecular modeling and crystallization, the book discusses how modeling techniques are used to solve a variety of practical problems related to crystal size, shape, internal structure, and properties. With chapters written by leading experts and an emphasis on problem solving, this book will appeal to scientists, engineers, and graduate students involved in research and the production of crystalline materials.

Molecular Simulation and Industrial Applications (Current Topics in Molecular Simulation Series, Vol 1)

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Molecular Simulation and Industrial Applications (Current Topics in Molecular Simulation Series, Vol 1)
K. E. Gubbins
Manufacturer: Taylor & Francis
ProductGroup: Book
Binding: Hardcover

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ASIN: 9056990055

Book Description

Despite the increasing importance of molecular modelling in industry, there are very few sources of information in the literature on the methods used, or the context of, industrial applications. Thus the industrial scientist lacks the means to decide whether the techniques can be profitably employed in his or her sector, while the academic researcher finds it difficult to envisage the end use of modelling research or underestimates the difficulties involved in achieving a successful industrial application. This book provides a partial remedy by including in one volume a detailed description of a key modelling technique, molecular simulation, together with selected examples of its application to problems of industrial significance.

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Viruses in Plant Hosts : Form, Distribution and Pathologic Effects
Katherine Esau
Manufacturer: The University of Wisconsin Press
ProductGroup: Book
Binding: Paperback
ASIN: B000OSG7BO

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Viruses in Plant Hosts: Form, Distribution, and Pathologic Effects.
Katherine Esau
Manufacturer: see notes for publisher info
ProductGroup: Book
Binding: Hardcover
ASIN: B000M42GMY

Book Description

Mount Dragon: an enigmatic research complex hidden in the vast desert of New Mexico. Guy Carson and Susana Cabeza de Vaca have come to Mount Dragon to work shoulder to shoulder with some of the greatest scientific minds on the planet. Led by visionary genius Brent Scopes, their secret goal is a medical breakthrough that promises to bring incalculable benefits to the human race. But while Scopes believes he is leading the way to a new world order, he may in fact be opening the door to mass human extinction. And when Guy and Susana attempt to stop him they find themselves locked in a frightening battle with Scopes, his henchmen, and the apocalyptic nightmare that science has unleashed . . . .

Customer Reviews:

Decent book.......2007-09-25

This is the first Preston and Child book, I've ever read. Concept of the book was good and it seemed like (atleast to someone who is not genetian), like they had done their research. However, it also seemed like they were showing off their research by providng too much non-essential detail. Some of the parts just didn't seem to add up. However, while the plot got heavy and going, the book was amazing and hard to put down. The ending wasn't anything to write home about, either. It seemed like, the authors tried too hard to make the ending what it was, rather than letting it flow. over all, I would say its an ok of a book.

Western cowboy in a sci fi nightmare.......2007-09-24

Mount Dragon is one of those rare novels where the less you know, before you read it, the better.

One of Preston & Child's absolute best! Don't miss it!

bad writing, mostly clichés, but worth a quick read.......2007-09-10

The writing in this novel is so bad that it is almost comic. Both of these guys would seriously have flunked out of my university writing classes. And the plot is anything but original. Douglas Preston is an even worse writer than his brother Richard Preston, whose Hot Zone was such a remarkable piece of pseudo-journalism.

These guys shouldn't be writing about computers since it is clear that they actually know nothing about them. There are so many computer issues in the story that are beyond laughable, not just improbable, but impossible scenarios. I don't think there were any characters that were not clichés bad enough to bring high school English teachers to convulsions. The evil, greedy, but genius CEO, the altruistic but, stunningly beautiful, but extremely intelligent, Mexican lab assistant with purple eyes (for christ sake), the crippled computer hacker with more power than a god, the Jewish university professor whose sole purpose in life has to do with the Holocaust. Ooh, and the oh so scary doomsday virus. And don't worry there are plenty more.

Still, there were some interesting parts of the story itself. I would say it is worth a quick read all the way through. If you can get past the painfully bad prose to the clichéd story behind it does have its moments. As bad as it is, I'm a sucker for books about doomsday viruses. Have I mentioned how bad the writing is?

If This Book Doesn't Spur Anti-Bacterial Soap Sales..........2007-08-20

P&C do it again. These authors have a knack for making an interesting storyline from a little science, technology, and lore.

Mt. Dragon is well-told, taking a great science vs.nature controversy and building several characters in which to battle their opposing idealism. The archrivals that catapult the action are Brent Scopes, the billionaire science-hawk looking to expand his empire, and his antagonist Dr./Prof. Levine: the virtuous, yet attention-hungry, anti-science activist. These two stake their lives in battle over their beliefs and involve others to further their causes. Through the extended characters, the scientists of a remote, desert research laboratory (Mt. Dragon), we see the conflict of high risk/high reward microbiology enacted and debated. When things go awry (that's not too much of a spoiler - don't you think?! If the research went smoothly there would be nothing to write about!!), the story really takes off on a thrilling chase to see who will survive (if anyone at all!).

I would only give this book a 3.5/3.75 stars (it falls just short of 4.) Why not a higher rating? It's just not quite up to par with their best. The authors used a little too much cliche in the story plots, for my taste (I'll refrain from specifics as not to spoil) and the main characters were developed too quickly to explain some of their later actions. You could almost envision this being a hundred pages longer to feel more complete. All these criticisms aside, it is fast moving and involves just the right mix of intertwining plots and interesting characters to make it a worthy read. If you are a fan of P&C or this type of action/adventure/mystery type story, you'll be sufficiently entertained reading this book.

TO sum it up, those of you that enjoy witty, yet brief action/mysteries will enjoy this book. Those of you that yearn for a comprehensive version of action/mysteries, might be left a little short.

Happy page turning!

Great Book!.......2007-05-15

Douglas Preston, along with Lincoln Child are expert suspense writers! They leave you hanging onto your seat and you will find it hard to put this book down! All of their books are nail bitters and great to read!

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Dragon's Mount
Deirdre Rowan
Manufacturer: Backinprint.com
ProductGroup: Book
Binding: Paperback

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ASIN: 0595161081

Book Description

Jill comes to a manor near Stonehenge to help a retarded child attain his potential. The father cannot tolerate imperfection. Caught in a web of old loves and hatreds, Jill discovers a secret that threatens her life.

The Lord Mount Dragon ELT Edition (Cambridge Storybooks)

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The Lord Mount Dragon ELT Edition (Cambridge Storybooks)
Keith Ruttle
Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Paperback

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ASIN: 0521674875

Book Description

A series of ELT readers for young learners of English. Who can kill the terrible dragon?

Amos and Bertha: The Dragons of Mount Pilatus

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Amos and Bertha: The Dragons of Mount Pilatus

Manufacturer: Mount Pilatus Railways
ProductGroup: Book
Binding: Hardcover
ASIN: 3952186309

Product Description

Children's book. 1st edition limited to 1000 copies.

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Dragon's Mount

Manufacturer: Fawcett Gold Medal
ProductGroup: Book
Binding: Paperback
ASIN: 0449028682

Product Description

Jill Underwood had come from America to England - to Dragon's Mount, the Regier's old house near Stonehenge. Jill tried to not listen to the many dark, scandalous tales about the private Regier family. Her only concern was her young charge, Kelsey Regier. But then frightening things began to happen ...

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Dragon's Mount

Manufacturer: Fawcett Gold Medal
ProductGroup: Book
Binding: Mass Market Paperback
ASIN: B000H0DE6A

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Dragons Mount
Deidre Rowan
Manufacturer: Coronet
ProductGroup: Book
Binding: Paperback
ASIN: B000PD75A0

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Mount Dragon
Douglas Preston
Manufacturer: Droemersche Verlagsanstalt Th. Knaur Nachf. GmbH &
ProductGroup: Book
Binding: Paperback

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ASIN: 3426608650

The High King: The Prydain Chronicles, Book 5 (Unabridged)

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The High King: The Prydain Chronicles, Book 5 (Unabridged)
Lloyd Alexander
Manufacturer: audible.com
ProductGroup: Book
Binding: Audio Download
ASIN: B000BRYNBY

5 Titles By Douglas Preston : Mount Dragon - Riptide - The Ice Limit (with Lincoln Child) - The Codex - Tyrannosaur Canyon

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5 Titles By Douglas Preston : Mount Dragon - Riptide - The Ice Limit (with Lincoln Child) - The Codex - Tyrannosaur Canyon
Douglas Preston with Lincoln Child
Manufacturer: various
ProductGroup: Book
Binding: Mass Market Paperback
ASIN: B000W4YJK6

Product Description

multiple books ship as one item. save on shipping/handling charges.

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