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.

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.

Amazon.com

From the late Paleozoic era to the early Mesozoic era, 350 million to 140 million years before the present, the latter-day continents and subcontinents of Antarctica, India, Australia, Africa, and South America formed a single landmass, a southerly "supercontinent" that contemporary scientists call Gondwana. The physicist Alfred Wegener posited the existence of Gondwana as early as 1912, but only in the 1960s was his theory of continental drift widely accepted. Since that time, considerable evidence has been gathered about Gondwana's ancient flora and fauna, much of it from Australia, which the authors of this handsomely illustrated volume deem a kind of "Noah's ark" of species found almost nowhere else.

Some of those animal types, such as the allosaurid dinosaurs and the labyrinthodont amphibians, may have endured on Gondwana long after they went extinct on its northern-hemisphere counterpart; others, such as the placental mammals and certapsian dinosaurs, may have developed on Gondwana. First published in 1992, this book offers a useful introduction to plate tectonics and other tenets of modern geology, as well as a fine catalog of long-extinct creatures such as the sauropod, pterosaur, and iguanodont. The revised edition recounts recent discoveries from southern Africa, India, and Patagonia that augment the fossil record and correct earlier classification schemes. --Gregory McNamee

Book Description

Before the six major continents were separated by vast seas, there existed the landmass of Gondwana (now Australia, South America, Antarctica, India, Africa, and New Zealand). This book presents the history of the vertebrate faunas of Gondwana, beginning with the origin of life, even before Gondwana coalesced, and moves through time as the continent shifted, along with its vertebrate life. Lavishly illustrated with hundreds of color photographs, drawings, and paintings, Wildlife of Gondwana is a major reference to life of the past. Originally published in Australia in 1993, this corrected and augmented edition contains new material on fossil discoveries in India.

Customer Reviews:

Gondwana? No. Austrlaia? Yes........2004-11-07

This is a beautiful, well-written book with informative images and text. And deals almost exclusively with Australia, not Gondwana. Adding a few off-the-cuff references to other Gondwanan wildlife and paleontology does not give a comprehensive look at the full range of forms that would be found if this supercontinent was really looked at in detail--African Permian faunas, inverts from the Himalayas, South American mammal evolution in the Cenozoic. Australia is only one small part of the region (and for dinosaur lovers, this will be a big disappointment--no Argentinian giants here). I wouldn't dismiss this book, but it is certainly not what I expected (or was hoping for).

not what it seems.......2003-10-02

Warning: the title of this book is highly misleading. By its content, it should be called "Fossil Vertebrates of Australia." If it really covered the wildlife of Gondwana, it would include a great deal RE invertebrates and plants and would give much, much more space than it does to Africa, South America, and India. The critters on the cover, BTW, are Pleistocene Australian forms, and therefore not from Gondwana (the ancient southern supercontinent) at all.

The chief value of this volume lies in its highly inclusive selection of spectacularly fine and detailed photos of Australian vertebrate fossils, including one of the famous opalized plesiosaurs. Alas, though, there are only a handful of whole-body reconstructions, though those few are very good.

Another problem, endemic to coffee-table books of this kind, is inconsistency of labeling, terminology, and interpretation. The authors can't decide, for example, whether sloths, armadillos and so on are to be called Edentates and placed among the placentals, or should be taken out of the placentals and called Paratheria. Similar inconsistency plagues the coloring of some geological maps, and even the definition of "teleost."

very nice book on Australasian fossils.......2001-03-03

For those interested in photographs of fossils found mainly in Australia from the Paleozoic through the Cenozoic (along with a few from Antarctica), then this is the book for you. Crisp high quality photographs of vertebrate fossils are provided, everything from the hindlimb of Dromornis stirtoni to the top view of the skull of Leaellynasaura to numerous fish fossils. The primary focus appears to be on dinosaurs, though extinct mammals are well covered as well.

Accompanying the photographs are short articles detailing various aspects of the region's history, such as extinction of Australia's Quarternary megafauna, the floodplain faunas of the Great Southern Rift Valley of the Early Cretaceous, the role the increasing aridity of post-Miocene Australia played in evolution, and the fauna of the Gogo Reef. Longer articles deal with the basic geologic and paleontological history of Gondwana, the history of research there, and the role of Gondwana in the global context of worldwide evolution of animals. Numerous photographs of wildlife today accompany discussions of the unique biogeography of Australia and the role isolation has played in the development of the organisms there.

A beautiful coffee-table book, I hold from giving five stars for two reasons. One, the price is fairly high; though a really nice book to own, it may be out of the price range for many, or at least more than they really want to pay. Two, though the numerous photographs of fossils in the book are really high quality, I think the book could have benefitted from more artists' illustrations of the animals and their environment in life. Though a few nice ones are included, several more could have really added to the value and popular appeal of this book. Many of the extinct fauna of Gondwana are bizarre and fascinating, particularly some of the extinct marsupial megafauna, and it would have been nice to see more illustrations of how they looked in life. All in all though a really well done book.

another time-trip to the past.......2000-04-21

I compared the book Walking with Dinosaurs to a time machine. Well, here's another one. Wildlife of Gondwana is composed with love and devotion to the field of Paleontology. It is a momentous feeling to relive the evolution of our planet's surface leading to Gondwana and Laurasia and stunning to watch how vertebrate species diverged to fill all the ecological niches of the ancient supercontinent Gondwana. A must for the dino lovers but also gives a fresh insight to other vertebrates that were contemporaries of the giant lizards. I hope there will once be a Wildlife of Laurasia, too.

Great book.......2000-03-24

This book centers on the prehistoric animals of Australia. It starts at the Ordovician period and even includes a chapter on living animals of Australia. Also it talks about the history of paleontology on Australia. This book has a simple vocabulary and thus can be enjoyed anyone who have an interest in prehistoric life. It has many colored pictures that show fossils and recreations of animals. I recommend it to anyone who is interested in paleontology. Also I recommend the book "The flowering of Gondwana", that talks about the paleobotany of Australia.

Book Description

KEY MESSAGE: Richard Wolfson’s Essential University Physics is a concise and progressive calculus-based physics textbook that offers clear writing, great problems, and interesting real-life applications. At nearly half the length and half the price of other physics texts on the market, Essential University Physics is a compelling alternative for professors who want to focus on the fundamentals. Doing Physics Part; 1 Mechanics: Motion in a Straight Line, Motion in Two and Three Dimensions, Force and Motion, Using Newton’s Laws, Work, Energy, and Power, Conservation of Energy, Gravity, Systems of Particles, Rotational Motion, Rotational Vectors and Angular Momentum, Static Equilibrium; Part 2 Oscillations, Waves, and Fluids: Oscillatory Motion, Wave Motion, Fluid Motion, Thermodynamics, Temperature and Heat, The Thermal Behavior of Matter, Heat, Work, and the First Law of Thermodynamics, The Second Law of Thermodynamics For all readers interested in calculus-based physic.

Customer Reviews:

Not for the regular guy.......2007-09-13

I've taken physics 1 with a different book (University Physics 11th Ed.) and had a A. Now in physics 2 I'm having a hard time because of this new book. The previous book was easy to understand, had plenty of examples and was entertaining to read for a physics book. I have to use that book to understand the class material. I have nothing good to say about this book, however. From page one it starts sentence after sentence of worthless facts and poorly explained ideas. Many people in my class feel that we will be switching back to the other book and the book store is stocking the other book for next semester instead of this one. I'm sure Wolfson can teach physics in person but for a writer he kinda sucks. Don't bother writing another edition, we aren't going to use it at NMT.

Incredibly easy to learn from.......2007-08-19

I took summer courses in introductory physics over the summer, and the two volumes of this book were the prescribed textbooks. Never have I found it as easy to learn material from a textbook as with these two books. Most everything is explained in a clear manner (even if some figures are a little confusing), and mathematical justification is given for most of the claims in the book. It's also good about making sure you get the right idea of what's being learned right off the bat, introducing vectors and light calculus usage early. Honestly, I think these books even helped my understanding of Calculus grow, and I've already taken several upper division math courses. I would highly recommend these volumes (or, if they ever come together in one book, that) to anyone looking to learn introductory physics.

Not even close.......2007-02-22

I have nothing but hatred for this poorly constructed book. I am a second year EE student with some prior Physics experience. This book has brought me nothing but frustration. Easy concepts are explained in detail, while advanced concepts get a short blurb. The information is poorly organized and structured and often takes other sources to understand the concept fully. I also found an error in Chapter 2 in one of the derivations of the equations. Though insignificant, it begs the question, what else was overlooked? In addition our professor has opted to use the "Mastering Physics" online tool as a daily homework assignment. This review will not delve into the infinite obscenities reserved for that component, as it is not part of the book as a reference, but let it be noted that it does nothing to save this book from the feelings I have already. If it's possible to avoid this book, I advise one to do so.

content matches the title.......2006-11-13

some odd 25 years ago i took an undergraduate course in physics based on the 3 volumes of Alonso-Finn "Fundamental university physics".

Keen to brush up on my rusty knowledge of classical physics i've been browsing the market searching for a present-day introductory university course on physics. This book more than fulfilled my expectations.

It's comprehensive, concise, well-structured, a joy to read, and above all, from an educational point of view, the best book on physics i've ever read. It's so easy as a student to get the wrong conceptions in your head, and once they're there, they usually stay there for a very long time. Richard Wolfson brilliantly avoids this pitfall - he knows exactly where students are likely to misinterpret certain equations or ideas in physics, and he does a splendid job making sure the students get all "the big ideas" right from the start.

I would not only recommend this book to students of physics, but to everyone interested in the most beautiful of all sciences. If only there were more educators the likes of R. Wolfson.

Beyond Programming: To a New Era of Design (Johns Hopkins University/Applied Physics Laboratory Series in Science and Engineering)

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Must-read lifelong experience

Beyond Programming: To a New Era of Design (Johns Hopkins University/Applied Physics Laboratory Series in Science and Engineering)
Bruce I. Blum
Manufacturer: Oxford University Press, USA
ProductGroup: Book
Binding: Hardcover

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Book Description

This book provides a unique examination of the software development process, arguing that discipline, still dominated by methods conceived in the framework of older technologies, must undergo a fundamental reexamination of its guiding principles in order for significant progress to take place. To gain fresh insights into how we ought to direct future research, the author begins with a search for first principles. The book begins with an exploration of the scientific foundations of computer technology, then examines design from the perspective of practitioners. The book also offers a critique of the methods employed in software development and an evaluation of an alternate paradigm that has been used successfully for 14 years. The concepts reviewed here comprise a set of core readings for understanding the research and development challenges that will confront computer technology in the 21st century and will be of great interest to computer science researchers and educators, graduate students, and software engineers.

Customer Reviews:

Must-read lifelong experience.......1996-11-21

History of science, psychology and lots of wisdom in this book seaking a new paradigm for software engineering, using the unique features of software. I loved the book.

ADVANCES IN CHEMICAL PHYSICS, Volume III (3)

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ADVANCES IN CHEMICAL PHYSICS, Volume III (3)
I., Edited By, University of Brussels, Brussels, Belgium Prigogine
Manufacturer: Interscience Publ., Inc.
ProductGroup: Book
Binding: Hardcover
ASIN: B000VBPF7G

The Cosmic Microwave Background Radiation and Its Polarization - Proceedings of the Workshop hosted by the William I. Fine Theoretical Physics Institute at the University of Minnesota, Minneapolis, USA, 19-22 March 2003

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The Cosmic Microwave Background Radiation and Its Polarization - Proceedings of the Workshop hosted by the William I. Fine Theoretical Physics Institute at the University of Minnesota, Minneapolis, USA, 19-22 March 2003

Manufacturer: Elsevier
ProductGroup: Book
Binding: Hardcover
ASIN: B000VLVGQ0

The Determination of Geophysical Parameters From Space (Scottish Universities Summer School in Physics//Proceedings)

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The Determination of Geophysical Parameters From Space (Scottish Universities Summer School in Physics//Proceedings)

Manufacturer: Taylor & Francis
ProductGroup: Book
Binding: Hardcover

Astrophysics & Space Science | Astronomy | Science | Subjects | Books

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Book Description

This volume gives a wide ranging overview of current issues in the acquisition and evaluation of geophysical information from space and from the air and is suitable for postgraduate and postdoctoral students as well as established workers in the field. Topics covered include the processing and interpretation of remote sensing data from aircraft and satellites; reflection and emission properties of natural surfaces; use of remote sensing data for coastal and marine environmental studies; pollution monitoring; surface temperature measurements and meteorological measurements. In addition, large parts of the material concerns itself with the various data analysis techniques employed and the accuracy of the results obtained when attempting to make geophysical measurements through the atmosphere.

EDUCATION IN EUROPE. SECTION I-HIGHER EDUCATION AND RESEARCH-NO.5. THE TEACHING OF PHYSICS AT UNIVERSITY LEVEL.

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EDUCATION IN EUROPE. SECTION I-HIGHER EDUCATION AND RESEARCH-NO.5. THE TEACHING OF PHYSICS AT UNIVERSITY LEVEL.
W. & Scharmann, A. Hanle
Manufacturer: Strasbourg
ProductGroup: Book
Binding: Hardcover
ASIN: B000O60MSK

Etudes On Theoretical Physics: Collection Of Works Dedicated To 65th Anniversary Of The Department Of Theoretical Physics Of Belarusian State University

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Etudes On Theoretical Physics: Collection Of Works Dedicated To 65th Anniversary Of The Department Of Theoretical Physics Of Belarusian State University

Manufacturer: World Scientific Publishing Company
ProductGroup: Book
Binding: Hardcover

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Book Description

This volume presents the results of many decades of research carried out by the Department of Theoretical Physics of the Belarusian State University, one of former USSR's prominent universities, providing a "snapshot" of the research activities of the department. With contributions form leading researchers who graduated from the department and now working in well known research centers around the world, this collection of works consists of selected mini-reviews of a wide variety of research topics on modern theoretical physics. It includes information on the methods and applications used in the various different research topics.

This volume will be useful for advanced graduate students and doctorates who specialize in theoretical physics as well as researchers who would like to get concise information on the methods and applications of modern theoretical physics.

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Fundamental University Physics, Vol. I - Mechanics
Marcelo; Finn, Edward J. Alonso
Manufacturer: Addison Wesley
ProductGroup: Book
Binding: Hardcover
ASIN: B000OV4QLO

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General physics I: PHYSC 1114 laboratory manual, fall 2000 : Department of Physics, Oklahoma State University
Penger Tong
Manufacturer: Ron Jon Pub
ProductGroup: Book
Binding: Unknown Binding

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ASIN: 1568702183

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The George Gamow Symposium: Sponsored by the George Washington University and the Carnegie Institution of Washington, 12 April 1997 [I.E. 1996] (Astronomical Society of the Pacific Conference Series)

Manufacturer: Astronomical Society of the Pacific
ProductGroup: Book
Binding: Hardcover

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ASIN: 188673349X

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