Molecular Modelling: Principles and Applications (2nd Edition)

Customer Reviews:

clear narrative of concepts.......2006-12-25

Leach explains how to do serious molecular modelling. Naturally, this has to be done by computer simulations. The text is a blend of the physical principles and equations needed, and how to implement as code. For example, there is the Lennard-Jones potential for intermolecular attraction. But modelling using this often also involves a cutoff. The problem with the latter is that it can create discontinuities in both the potential and the force [which is the derivate of the former]. You can shown how to suitably modify matters to avoid these complications.

Another familiar potential is the Morse potential, used to model bond stretching. Empirical but very useful, and in general quite adequate for most simulations.

The text even has an example of modelling a high temperature superconductor. Partly to enhance the relevance of the narrative for practical applications.

Comprehensive and self-contained.......2005-07-01

In this book, Andrew Leach has done a great job in putting in almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling. From basic but very useful concepts like atom types, Z matrices, and force field parametrization, to advanced topics like Ewald Sums and Low Mode Monte Carlo conformational searching, Leach gives due importance to everything. The discussions on quantum mechanics in the first few chapters are moderate on the mathematics without shying away from it, and provide just the right amount of detail. Later chapters cover the whole gamut of computational techniques, from Molecular Dynamics and Molecular Mechanics, to Moelcular Similarity and QSAR. Examples that are relevant in chemistry and biology are scattered throughout the book and illustrate every key idea. There are many good books for Computational Chemistry and Molecular Modeling, and some are good for a few topics, others for other ones. However, if one wants to get a grip on ALL important topics in the area, I think this is the most comprehensive reference that one can look up.

An excellent overview.......2004-06-04

Good:
This book gives an excellent overview of molecular simulation techniques starting with quantum mechanics ab initio type calculations and going up through molecular dynamics and polymer simulation. It gives a good step up from your standard physical chemistry text (such as Atkins or Chang) to being able to read the literature on modern molecular modelling techniques.

Bad:
The treatment of many methods is somewhat superficial.
The book was first written in 1996 and updated in 2000 - it is starting to get a bit out of date.

Overall I would recommend this as a solid introduction and reference.

The bible.......2003-02-12

If you could choose only one book about molecular modelling - this should be it. Everything is covered, more or less thourough, from ab initio to molecular docking, algorithms, force fields, molecular dynamics, etc. It is well written, but also works well if you want to look up single key words. The book can be read by novices to molecular modelling as well as it is useful for experts. I can highly recommend it.

Review by a molecular tyro.......2002-11-20

I'd like to recommend this book from the perspective of someone who is new to the field. I have only an informal background in chemistry and biology and an undergraduate physics degree that's 20 years old. Mr. Leach works through a broad range of material, from numeric solutions to the quantum equations for a molecule to algorithms for searching through the conformational space. His descriptions have to be concise in order to fit the enormous volume of material he has to cover, yet I found that I had no trouble following along. He often takes a historical approach. I found this effective. I would find myself wandering down blind alleys when examining the early solutions, then read the later art and have a greater appreciation for the problem than if the ultimate answer were presented first. I have been able to use much of the book as a practical guide in my work.

Book Description

This best-selling volume presents the principles and applications of physical chemistry as they are used to solve problems in biology and medicine. The First Law; the Second Law; free energy and chemical equilibria; free energy and physical Equilibria; molecular motion and transport properties; kinetics: rates of chemical reactions; enzyme kinetics; the theory and spectroscopy of molecular structures and interactions: molecular distributions and statistical thermodynamics; and macromolecular structure and X-ray diffraction. For anyone interested in physical chemistry as it relates to problems in biology and medicine.

Customer Reviews:

Complete Solutions Manual in the Collectible Section is worth its weight in GOLD!.......2007-02-12

Hi everyone, I just got my exam score emailed to me from Physical Chemistry (the one with some calculus involved). Guess what? I got a 96%. The class average was 45%. The professor told me my exam had the highest score ever in this class.

I found that all the test had were problems from the book. I remember procrastinating and not getting any studying done. So the night before the exam, I just memorized all the solutions, and I got a 96%.

The professor told me to get an A in the class, all I need to do is get above a D on the next 2 exams. Man, what a relief. My friends envy me, my professor worships me, and I owe it all to this solutions manual.

I was at first skeptical about its price, but it was worth so much more. Can you put a price on getting an A? Can you? Can you really? Its going to be alot more than $120, which was how much I paid for the well-needed solutions manual.

I just hope too many students don't get the manual, because then professors might figure out that there is a solutions manual (my professor has NO IDEA THIS BOOK HAS A SOLUTIONS MANUAL!).

So if you do end up getting the manual, just use it for yourself, don't even show your friends or bring it to class. Just use it on your own, memorize the solutions, get your A+ in the class, tell all your friends and your professor that you just studied VERY HARD, and leave it at that.

The less the number of people that know about this solutions manual, the better. Also, since this was my first time using amazon.com, make sure that when you add the item to your card, the description should say "SOLUTIONS MANUAL." I bought it from the collectible section, and in the description it said that it was the "complete solutions manual."

Good luck in mastering physical chemistry;I won't need luck, I got the solutions manual!

Get the SOLUTIONS MANUAL; Best decision I ever made in my ENTIRE LIFE. ONLY one in my class who got an A, let alone an A+.......2006-10-01

Hello mates,

I don't write any reviews, but when I got my first physical chemistry test back to day, I just had to write this out. THIS BOOK WAS IN THE COLLECTIBLE SECTION OF THE NEW AND USED SECTION. All my test had were questions from the book, and some that were very much like the book (only changed numbers). I procrastinated to study as usual, and all I did was study the solutions manual, and I was the ONLY STUDENT TO GET AN A+. THE ONLY ONE IN THE CLASS. My professor asked me to become a tutor, and now I'm getting paid.

All in all, physical chemistry is tough, BUT you WILL GET AN A with the solutions manual! You have my word, and my experience to prove it.

Excellent Solutions Manual; Helped me get an A+ without much work!.......2006-09-29

When I received it, OH MY GOD, it had DETAILED ANSWERS to every single problem in the book. Whats more, my physical chemistry course had questions from the book on its test, and all I did was memorize the solutions and got an A+. I can't believe it!

I even corrected my professor on a few problems; my professor didn't even know there was a solutions manual and I wasn't about to tell him there was.

All in all, I just wanted to post my awesome experience. It was a great help. Just like in Physics, Chemistry, or biology, a solutions manual can only augment your skills. Plus it wasn't too long, about 100 pages.

Also, the other reviewer who said the solutions manual was bad must've bought another edition (older one), because the solutions manual I received had ALL THE SOLUTIONS to ALL THE PROBLEMS in COMPLETELY WORKED OUT form.

someone really did only for the money or ...........2005-10-15

simply this book is terrible.

despite the impression the publisher wanna impose on the readers by citing the authors' notable teaching positions, it immediately loses whole credibility it tries to establish as a decent book by failing too soon in every respect, begining from the chapter 2.

i have read two other p.chem books and personally do not like the babish differential appoaches all of them give out invariably and rather forcing the concept that differential operators are "infinitesimal quantities." I understand that authors chose this crude and uber-ancient interpretation(along with other mathematical nonsenses) to reach the widest audience possible but this sort attempt makes the book fraught with confusing junks. And this particular book does not fail to follow this safe yet confusing approach. However, unlike other p.chem texts(at least for the atkin's and levine's) it abuses the mathematical notations and forces equations by ignoring constraints to come up with formulas. For example, to derive the partials of the extensive functions(chapter 4) it just intergrate all the different partials(dual base coeffients and its corresponding dual base) and somehow comes up with definite integrals. Anyone who took decent calculus class would know that the inverse map of the differential map is not that simple unless the variables are not related to each other. Other texts at least offer the constraints, although not explicitly(this subsequently makes the unwary readers oblivious about the specific conditions in which the pertaining equation is applicable).

anyhoo, the book is way too superflous with mathematical nonsenses and tries really hard to get rid of diffcult concepts by presenting concepts as "definitions." More frusrating than this is the fact that it completely lacks the proper motivation building-up before presenting particular concepts or formulas. Perhaps the authors of this book are truly convinced that all the future-biochemist/MD wanna-bes are faithful believers of the ubiquitous yet unspoken notion that all of our current scientific knowledges are nothing more than mere remnants of forcefully fed informations on a few chosen human beings many years ago despite their vehement refusals.

Just buy another p-chem book and use a good biochem text(such as voet's) instead of using this book. Making connection between the physical chemistry and biological science is not that difficult. If you can't you always got internet.

Terrible Book.......2005-09-23

This is an absolutely horrible textbook, derivations and applications of physical chemistry equations are poorly explained. Very few examples of how to use the equations provided. This text was required for my second year Phys Chem course, and did nothing but confuse me!

Adsorption by Powders and Porous Solids: Principles, Methodology and Applications

Average customer rating:

surface science
Worthy Successor

Adsorption by Powders and Porous Solids: Principles, Methodology and Applications
Jean Rouquerol , François Rouquerol , and Kenneth S.W. Sing
Manufacturer: Academic Press
ProductGroup: Book
Binding: Paperback

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ASIN: 0125989202

Book Description

The declared objective of this book is to provide an introductory review of the various theoretical and practical aspects of adsorption by powders and porous solids with particular reference to materials of technological importance. The primary aim is to meet the needs of students and non-specialists, who are new to surface science or who wish to use the advanced techniques now available for the determination of surface area, pore size and surface characterization. In addition, a critical account is given of recent work on the adsorptive properties of activated carbons, oxides, clays and zeolites.

Key Features
* Provides a comprehensive treatment of adsorption at both the gas/solid interface and the liquid/solid interface
* Includes chapters dealing with experimental methodology and the interpretation of adsorption data obtained with porous oxides, carbons and zeolites
* Techniques capture the importance of heterogeneous catalysis, chemical engineering and the production of pigments, cements, agrochemicals, and pharmaceuticals

Customer Reviews:

surface science.......2000-10-21

adsorption, neutron diffraction, physisorption, adsorption isotherms, MgO(100), spectre of diffraction

Worthy Successor.......2000-06-29

A long-awaited but worthy successor to the book considered by many to be the bible of porous materials characterization: "Gregg & Sing" (2nd Edition, 1982). This collaboration between the Rouquerols and Ken Sing has created a detailed handbook covering not only important theoretical aspects, but copious experimental and application information too. Adsorption calorimetry gets more attention than before (not surprising given the Rouquerols' affiliation), as do "new" materials such as MCM's and "new" calculation models like DFT (Density Functional Theory) and Monte Carlo simulation. Importantly, there is a great deal of coverage given to adsorptives other than nitrogen (the most common but not necessarily the most appropriate in all cases). Hundreds of references are given for follow-up reading in areas of special interest. Anyone seeking a reliable, broad, yet highly informative coverage of adsorption methodology for porous materials characterization should invest in this title.

Food Irradiation: Principles and Applications

Average customer rating:

For the professional and consumer alike!

Food Irradiation: Principles and Applications
Ricardo Molins
Manufacturer: John Wiley & Sons
ProductGroup: Book
Binding: Hardcover

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ASIN: 0471356344

Book Description

In 1997 the FDA approved the use of low-dose ionizing radiation to eliminate pathogens in red meat. This food processing technology can improve the safety of food and extend the shelf life of certain foods by eliminating pathogenic bacteria, parasites, and other microorganisms that cause food-borne disease. Currently, forty-two countries practice some form of food irradiation. Food Irradiation: Principles and Applications provides a comprehensive, up-to-date account of food irradiation principles, effects, applications, and limitations, including global regulatory issues and the economics of food irradiation.
Written by an international panel of scientists, this book focuses on science and technology and offers thorough coverage of the current use of food irradiation around the world. The contributors in this book present irradiation as a truly critical control point for raw, solid foods of animal origin. Food Irradiation: Principles and Applications discusses such topics as:

-Radiation inactivation of microorganisms
-Disinfestation of stored grains, pulses, dried fruits, and nuts
-Irradiation as a quarantine treatment
-Irradiation of meat and poultry, fish and shellfish, fruits and vegetables, and tuber and bulb crops
-Radiation decontamination of spices, herbs, condiments, and other dried food ingredients
-Process control and dosimetry in food irradiation

Food professionals in both academia and industry, as well as food safety experts, food scientists, research scientists, and food processing managers, will find Food Irradiation: Principles and Applications a reliable and valuable reference.

Customer Reviews:

For the professional and consumer alike!.......2003-10-24

This is the best I have read on this topic to date!

This book begins with "Since the philosophy of this book is that food irradiation needs no further justification, the wholesomeness of irradiated foods is covered from a historical perspective only" on page 12. Given the near hysteria some irresponsible advocacy groups have engaged in over this topic, perhaps more could be done in this text to counteract the bad science these groups employ. The conclusion in the food irradiation chemistry chapter states that "It is important to note that radiolytic changes that occur in food on irradiation are minimal and are no more significant than other food processing technologies". That would include cooking which creates many more profound changes in food. There are few of us that would consider going without cooking, therefore it is wise to consider this additional food safety tool.

There are many topics that receive in-depth treatment in this tome including: the differences between machine source and isotope treatments, meat and poultry irradiation, process control in facilities, irradiation of spices and minimally processed foods, and irradiation for phytosanitary purposes. Each topic is addressed by an expert in the field and contains historical data and a prognosis for the future. Each chapter has a bibliography that is a treasure in itself. The future of irradiation depends on the public's willingness to accept it. Books like this do a tremendous amount to dispel the irrational, unfounded concerns voiced by some and pave the way for widespread use.

Book Description

This book presents the current understanding and applications of solid-state NMR. The rigorous, but readable approach makes it easy for someone who wishes to gain an overall impression of the subject or get into the details.The book is divided into two parts: Fundamentals and Applications. The section on Fundamentals contains chapters that deal with the basic theory and practice of solid-state NMR. The basic techniques which all chapters rely on are collected into a second chapter to avoid unnecessary repetition later. Remaining chapters in the Fundamentals part deal with the major areas of solid-state NMR. Each begins with an overview of the topic which sets the chapter in context. Each of these chapters exemplifies the principles and techniques with the applications most commonly found in current practice.The Further Applications section contains a series of shorter chapters which describe the NMR techniques used in other, more specific areas.

Molecular Fluorescence: Principles and Applications

Average customer rating:

great for beginners, but too few references

Molecular Fluorescence: Principles and Applications
Bernard Valeur
Manufacturer: John Wiley & Sons
ProductGroup: Book
Binding: Hardcover

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ASIN: 352729919X

Book Description

Today, fluorescence spectroscopy is an important tool of investigation in many areas. In analytical sciences, its advantage is extremely high sensitivity and selectivity - even single molecules can be detected - and it achieves a high spatial resolution and time resolution in combination with microscopic techniques or laser techniques, respectively. In material sciences, this is used to study structure and dynamics of surfaces. Particularly in the areas of biochemistry and molecular genetics, fluorescence spectroscopy has become a dominating technique. Together with the latest imaging techniques, fluorescence spectroscopy allows a real-time observation of the dynamics of intact biological systems with an unprecedented resolution.
This book offers a comprehensive introduction to and survey of fluorescence spectroscopy. It is written for newcomers and active researchers alike who are learning to apply fluorescence methods in the areas of chemistry, physical chemistry, polymers, materials, colloids, biochemistry, biology, medical and pharmaceutical research.

Customer Reviews:

great for beginners, but too few references.......2003-12-07

This is a great introductory book. Beautifully edited, very well written, with a lot of information to start digging each subject; I just missed a few more references in each chapter, and also more references to journals and not just other books, and then I would have been a 5 star.

Electrochemistry: Principles, Methods, and Applications (Oxford Science Publications)

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Electrochemistry: Principles, Methods, and Applications (Oxford Science Publications)
Christopher M. A. Brett , and Ana Maria Oliveira Brett
Manufacturer: Oxford University Press, USA
ProductGroup: Book
Binding: Paperback

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ASIN: 0198553889

Book Description

This comprehensive book describes modern electrochemistry, from fundamental principles to the methods that can be used to study electrode and electrochemical processes, and finally, at the wide-ranging applications in sensors, industry, corrosion, and bioelectrochemistry. The breadth of coverage ensures that this volume will be valuable not only to undergraduate and graduate students, but also to research workers.

The Principles of Chemical Equilibrium: With Applications in Chemistry and Chemical Engineering

Average customer rating:

good for graduate level, but otherwise...
Lucid and consistent

The Principles of Chemical Equilibrium: With Applications in Chemistry and Chemical Engineering
K. G. Denbigh
Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Paperback

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ASIN: 0521281504

Book Description

This is the fourth edition of an established textbook of chemical thermodynamics used by university and technical college students of chemistry and chemical engineering. The text covers the same ground as previous editions, presenting the general theory of chemical equilibrium, including its statistical development, and illustrating its many applications in the laboratory and industry. This edition has been extensively revised in the light of recent contributions to the literature. Many new references have been added; the re-writing of certain passages, especially of those concerning the statistical interpretation of entropy and the present understanding of order-disorder transitions, also reflects changes of emphasis.

Customer Reviews:

good for graduate level, but otherwise..........2005-06-08

This is not a book for beginners. While the subject is covered thouroughly, there are virtually no examples on the usage of the equations and formulas. Perhaps I simply had a poor teacher but I feel that this book was written with the intention of being used as a reference book for graduate level students. I would recommend any undergrad assigned this book for class try to find a supplementary book from which examples and problems may be worked.

Lucid and consistent.......2001-01-10

This book is by far the best book, in my view, on the subject of chemical thermodynamics. The author covered both the classical and statistical aspects of the subject, and did it with such lucidity and consistency as rarely seen in books dealing with similar topics. Unlike many other text books which are primarily consisted of formulas and sample calculations, the author put in a lot of expositional materials that made each section very readable in itself and well connected with other sections. The author also didn't shy away from the necessary mathematics by providing the needed materials for all the derivations. The most outstanding feature of the book, however, would be the consistency and continuity in the materials covered, the explanations provided, the mathematics employed, and the simbols used. The only shortcoming of the book, however, seemed to be too digressional and wordy at times. But if you are prepared for these and ready to read a master upclose, you will be in for a pleasant surprize.

Molecular Modeling: Basic Principles and Applications

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Molecular Modeling: Basic Principles and Applications
Hans-Dieter Höltje , Wolfgang Sippl , Didier Rognan , and Gerd Folkers
Manufacturer: Wiley-VCH
ProductGroup: Book
Binding: Paperback

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