Molecular Modeling of Inorganic Compounds / Edition 3

Hardcover (Print)
Used and New from Other Sellers
Used and New from Other Sellers
from $181.55
Usually ships in 1-2 business days
(Save 24%)
Other sellers (Hardcover)
  • All (6) from $181.55   
  • New (4) from $181.55   
  • Used (2) from $202.47   
Sort by
Page 1 of 1
Showing All
Note: Marketplace items are not eligible for any coupons and promotions
Seller since 2008

Feedback rating:



New — never opened or used in original packaging.

Like New — packaging may have been opened. A "Like New" item is suitable to give as a gift.

Very Good — may have minor signs of wear on packaging but item works perfectly and has no damage.

Good — item is in good condition but packaging may have signs of shelf wear/aging or torn packaging. All specific defects should be noted in the Comments section associated with each item.

Acceptable — item is in working order but may show signs of wear such as scratches or torn packaging. All specific defects should be noted in the Comments section associated with each item.

Used — An item that has been opened and may show signs of wear. All specific defects should be noted in the Comments section associated with each item.

Refurbished — A used item that has been renewed or updated and verified to be in proper working condition. Not necessarily completed by the original manufacturer.

Brand New, Perfect Condition, Please allow 4-14 business days for delivery. 100% Money Back Guarantee, Over 1,000,000 customers served.

Ships from: Westminster, MD

Usually ships in 1-2 business days

  • Canadian
  • International
  • Standard, 48 States
  • Standard (AK, HI)
Seller since 2008

Feedback rating:


Condition: New
New Book. Shipped from UK within 4 to 14 business days. Established seller since 2000.

Ships from: Horcott Rd, Fairford, United Kingdom

Usually ships in 1-2 business days

  • Standard, 48 States
  • Standard (AK, HI)
Seller since 2007

Feedback rating:


Condition: New

Ships from: Avenel, NJ

Usually ships in 1-2 business days

  • Canadian
  • International
  • Standard, 48 States
  • Standard (AK, HI)
Seller since 2009

Feedback rating:


Condition: New
New Book. Shipped from US within 10 to 14 business days. Established seller since 2000.

Ships from: Secaucus, NJ

Usually ships in 1-2 business days

  • Standard, 48 States
  • Standard (AK, HI)
Page 1 of 1
Showing All
Sort by


After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Read More Show Less

Editorial Reviews

From the Publisher
Reviews of the previous editions:

"The book will be a great help for graduate students in the area, and provide food for thought for the experts." Sarah L. Price, Univ. College, London

"The book brings molecular modeling to the inorganic bench chemist." E. Hoyer, Leipzig

"... the authors make a compelling justification for the success of molecular mechanics and it is encouraging to see just what can be achieved." Robert J. Deeth, University of Warwick

"A particular service to the reader is the inclusion of a tutorial as third part of the book and a CD, [...] which allows the reader own first experiments with forcefield calculations in organometal and complex chemistry." Ralph Puchta, University of Erlangen-Nürnberg

"The authors take special care to highlight possible pitfalls and offer advice on how to avoid them." Zeitschrift für Kristallographie, Oldenbourg Verlag

From The Critics
This book explains the applications of molecular modeling to inorganic and coordination compounds. It offers a general introduction to molecular modeling, and then presents examples illustrating its wide range of applicability to metal complexes. Specific instruction is provided concerning the application of the method to new systems and the interpretation of the results. A companion CD-ROM contains 20 tutorial lessons. Annotation c. Book News, Inc., Portland, OR (
Shows how molecular mechanics can successfully be applied to a wide variety of systems based on inorganic and coordination compounds, and also explains how to undertake such a study. The volume provides the information necessary to assess the reliability of published data, to evaluate reported interpretations, and to judge the scope and limitation of the various models with regard to their own studies. Annotation c. Book News, Inc., Portland, OR (
Read More Show Less

Product Details

  • ISBN-13: 9783527317998
  • Publisher: Wiley
  • Publication date: 10/19/2009
  • Edition description: New Edition
  • Edition number: 3
  • Pages: 344
  • Product dimensions: 6.90 (w) x 9.60 (h) x 0.90 (d)

Meet the Author

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry - molecular modeling, spectroscopy, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.

Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti-cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.

Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi-empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.

Read More Show Less

Table of Contents

PART I: Theory

Molecular Modeling
Historical Background
Molecular Mechanics
Quantum Mechanics
Other Methods
Potential Energy Functions
Force-Field Parameters
Spectroscopic Force Fields
Model and Reality
Electronic Effects
The Environment
Entropy Effects
Input and Output
Energy Minimization
Constraints and Restraints
Deterministic Methods
Stochastic Methods
Molecular Dynamics
Practical Considerations
Making Use of Experimental Data

PART II: Applications

Accuracy of Structure Prediction
Molecular Visualization
Isomer Analysis
Analysis of Structural Trends
Prediction of Complex Polymerization
Unraveling Crystallographic Disorder
Enhanced Structure Determination
Comparison with Solution Properties
Conformational Analysis
Structure Evaluation
Mechanistic Information
Chelate Ring Size
Macrocycle Hole Size
Quantitative Correlations Between Strain and Stability Differences
Vibrational Spectroscopy
Electronic Spectroscopy
EPR Spectroscopy
NMR Spectroscopy
QM-Based Methods
Redox Potentials
Electron-Transfer Rates
d-Orbital Directionality
The trans Influence
Jahn-Teller Distortions
Complexes of Amino Acids and Peptides
Metal-Nucleotide and Metal-DNA Interactions
Other Systems
Transition Metal-Allyl Systems
Transition Metal-Phosphine Compounds
Metal-Metal Bonding
Carbonyl Cluster Compounds
Alkali and Alkaline Earth Metals
Main Group Elements
Lanthanoids and Actinoids

PART III: Practice of Molecular Mechanics

The Starting Model
The Force Field
The Energy Minimization Procedure
Local and Global Energy Minima
Pitfalls, Interpretation, and Communication
Introduction to the Momec3 Program
Building a Simple Metal Complex
Optimizing the Structure
Building a Set of Conformers
Calculating the Strain Energies and Isomer Distribution of a Set of Conformers
Constructing and Optimizing a Set of Isomers Automatically
Building More Difficult Metal Complexes
Analyzing Structures
Potential Energy Functions I: Bond Length, Valence Angle, Torsion Angle, Twist Angle, and Out-of-Plane Deformation Functions
Potential Energy Functions II: Non-Bonded Interactions
Force-Field Parameters I: Developing a Force Field for Cobalt(III) Hexaamines -
Normal Bond Distances
Force-Field Parameters II: Refining the New Force Field -
Very Short Bond Distances
Force-Field Parameters III: Refining the New Force Field -
Very Long Bond Distances
Force-Field Parameters IV: Comparison of Isomer Distributions Using Various Cobalt(III) Amine Force Fields
Force-Field Parameters V: Parameterizing a New Potential -
The Tetrahedral Twist of Four-Coordinate Compounds
Using Constraints to Compute Energy Barriers
Using Constraints to Compute Macrocyclic Ligand Hole Sizes
Cavity Sizes of Unsymmetrical Ligands
Using Strain Energies to Compute Reduction Potentials of Coordination Compounds
Using Force-Field Calculations with NMR Data
Optimizing Structures with Rigid Groups

APPENDIX 1: Glossary
APPENDIX 2: Fundamental Constants, Units, and Conversion Factors
Basic SI Units
Derived Units and Conversion Factors
Energy Units in Molecular Mechanics Calculations
APPENDIX 3: Software and Force Fields
APPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling
List of Books on Molecular Modeling
List of Reviews in the Field of Inorganic Molecular Modeling
List of Publications on the Momec Force Field

+ CD with full software version and tutorial supplements

Read More Show Less

Customer Reviews

Be the first to write a review
( 0 )
Rating Distribution

5 Star


4 Star


3 Star


2 Star


1 Star


Your Rating:

Your Name: Create a Pen Name or

Barnes & Review Rules

Our reader reviews allow you to share your comments on titles you liked, or didn't, with others. By submitting an online review, you are representing to Barnes & that all information contained in your review is original and accurate in all respects, and that the submission of such content by you and the posting of such content by Barnes & does not and will not violate the rights of any third party. Please follow the rules below to help ensure that your review can be posted.

Reviews by Our Customers Under the Age of 13

We highly value and respect everyone's opinion concerning the titles we offer. However, we cannot allow persons under the age of 13 to have accounts at or to post customer reviews. Please see our Terms of Use for more details.

What to exclude from your review:

Please do not write about reviews, commentary, or information posted on the product page. If you see any errors in the information on the product page, please send us an email.

Reviews should not contain any of the following:

  • - HTML tags, profanity, obscenities, vulgarities, or comments that defame anyone
  • - Time-sensitive information such as tour dates, signings, lectures, etc.
  • - Single-word reviews. Other people will read your review to discover why you liked or didn't like the title. Be descriptive.
  • - Comments focusing on the author or that may ruin the ending for others
  • - Phone numbers, addresses, URLs
  • - Pricing and availability information or alternative ordering information
  • - Advertisements or commercial solicitation


  • - By submitting a review, you grant to Barnes & and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Terms of Use.
  • - Barnes & reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & also reserves the right to remove any review at any time without notice.
  • - See Terms of Use for other conditions and disclaimers.
Search for Products You'd Like to Recommend

Recommend other products that relate to your review. Just search for them below and share!

Create a Pen Name

Your Pen Name is your unique identity on It will appear on the reviews you write and other website activities. Your Pen Name cannot be edited, changed or deleted once submitted.

Your Pen Name can be any combination of alphanumeric characters (plus - and _), and must be at least two characters long.

Continue Anonymously

    If you find inappropriate content, please report it to Barnes & Noble
    Why is this product inappropriate?
    Comments (optional)