Molecular Modelling for Beginners / Edition 2

Paperback (Print)
Buy New
Buy New from BN.com
$58.74
Used and New from Other Sellers
Used and New from Other Sellers
from $43.41
Usually ships in 1-2 business days
(Save 37%)
Other sellers (Paperback)
  • All (8) from $43.41   
  • New (7) from $43.41   
  • Used (1) from $59.03   

Overview

  • A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
  • Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions
  • Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.
  • Revised with changes in emphasis and presentation to appeal to the modern student.
Read More Show Less

Editorial Reviews

From the Publisher
"This book has been written as an introduction to molecular modeling and is particularly useful to students new to the field. It is particularly good as a reference material as it explains many commonly used terms and equations in a clear and concise manner." (Chromatographia, January 2010)

“A useful and comprehensive introduction to the field of molecular modeling for those who wish to understand the theory behind many of the methods in use today“(Reviews, May 2009)

Read More Show Less

Product Details

  • ISBN-13: 9780470513149
  • Publisher: Wiley
  • Publication date: 12/16/2008
  • Edition description: New Edition
  • Edition number: 2
  • Pages: 428
  • Product dimensions: 6.50 (w) x 9.50 (h) x 1.10 (d)

Table of Contents

Chapter 1: Electric charges and their properties.

1.1 Point Charges.

1.2 Coulomb's Law.

1.3 Pair wise additivity.

1.4 The Electric Field.

1.5 Work.

1.6 Charge distributions.

1.7 The mutual potential energy U.

1.8 Relationship between force and mutual potential energy.

1.9 Electric Multipoles.

1.10 The electrostatic potential.

1.11 Polarization and Polarizability.

1.12 Dipole polarizability.

1.13 Many-body forces.

1.14 Problem Set.

Chapter 2: The Forces between Molecules.

2.1 The Pair Potential.

2.2 The multipole expansion.

2.3 The Charge-Dipole interaction.

2.4 The dipole-dipole interaction.

2.5 Taking account of the temperature.

2.6 The Induction energy.

2.7 Dispersion energy.

2.8 Repulsive contributions.

2.9 Combination rules.

2.10 Comparison with Experiment.

2.11 Improved pair potentials.

2.12 A Numerical potential.

2.13 Site-site potentials.

2.14 Problem Set.

Chapter 3: Balls on Springs.

3.1 Vibrational Motion.

3.2 The Force Law.

3.3 A simple diatomic.

3.4 Three Problems.

3.5 The Morse Potential.

3.6 More Advanced Potentials.

Chapter 4: Molecular Mechanics (MM).

4.1 More about balls on springs.

4.2 Larger systems of balls on springs.

4.3 Force fields.

4.4 Molecular Mechanics (MM).

4.5 Modelling the solvent.

4.6 Time-and-Money-saving tricks.

4.7 Modern Force Fields.

4.8 Some commercial force fields.

Chapter 5: The Molecular Potential Energy Surface (PES).

5.1 Multiple Minima.

5.2 Saddle Points.

5.3 Characterization.

5.4 Finding Minima.

5.5 Multivariate grid search.

5.6 Derivative methods.

5.7 First Order Methods.

5.8 Second Order methods.

5.9 Choice of Method.

5.10 The Z matrix.

5.11 The end of the Z matrix.

5.12 Redundant Internal Coordinates.

Chapter 6: Molecular Mechanics Examples.

6.1 Geometry Optimization.

6.2 Conformation Searches.

6.3 Aminoacids.

6.4 QSAR.

6.5 Problem Set.

Chapter 7: Sharing out the energy.

7.1 Games of Chance.

7.2 Enumeration.

7.3 The Boltzmann Probability.

7.4 Safety in Numbers.

7.5 The Partition Function.

7.6 A two-level quantum system.

7.7 Lindemann's Theory of Melting.

7.8 Problem Set.

Chapter 8: Quick guide to Statistical Thermodynamics.

8.1 The Ensemble.

8.2 The Internal Energy Uth.

8.3 The Helmholtz energy A.

8.4 The entropy S.

8.5 Equation of state and pressure.

8.6 Phase space.

8.7 The Configurational Integral.

8.8 The Virial of Clausius.

Chapter 9: Monte Carlo Simulations.

9.1 Introduction.

9.2 An Early Paper.

9.3 The First "Chemical" Monte Carlo Simulation.

9.4 Importance Sampling.

9.5 The Periodic Box.

9.6 Cutoffs.

9.7 MC Simulation of Rigid Molecules.

9.8 Flexible Molecules.

Chapter 10: Molecular Dynamics.

10.1 The Radial Distribution function.

10.2 Pair correlation functions.

10.3 Molecular Dynamics Methodology.

10.5 Algorithms for time dependence.

10.6 Molten Salts.

10.7 Liquid Water.

10.8 Different Types of Molecular Dynamics.

10.9 Uses in Conformational Studies.

Chapter 11: Introduction to quantum modeling.

11.1 The Schrödinger equation.

11.2 The time-independent Schrödinger equation.

11.3 Particles in potential wells.

11.4 The Correspondence Principle.

11.5 The two-dimensional infinite well.

11.6 The three-dimensional infinite well.

11.7 Two non-interacting particles.

11.8 The Finite Well.

11.9 Unbound States.

11.10 Free Particles.

11.11 Vibrational Motion.

Chapter 12: Quantum Gases.

12.1 Sharing out the energy.

12.2 Rayleigh Counting.

12.3 The Maxwell Boltzmann distribution of atomic kinetic energies.

12.4 Black body radiation.

12.5 Modelling metals.

12.6 Indistinguishability.

12.7 Spin.

12.8 Fermions and Bosons.

12.9 The Pauli exclusion principle.

12.10 Boltzmann's counting rule.

Chapter 13: One-electron atoms.

13.1 Atomic Spectra.

13.2 The Correspondence Principle.

13.3 The infinite nucleus approximation.

13.4 Hartree's atomic units.

13.5 Schrödinger treatment of the H atom..

13.6 The Radial Solutions.

13.7 The atomic orbitals.

13.8 The Stern Gerlach experiment.

13.9 Electron Spin.

13.10 Total angular momentum.

13.11 Dirac Theory of the electron.

13.12 Measurement in the Quantum World.

Chapter 14: The orbital model.

14.1 One- and two-electron operators.

14.2 The Many-Body Problem.

14.3 The Orbital model.

14.4 Perturbation Theory.

14.5 The Variation Method.

14.6 The linear variation method.

14.7 Slater Determinants.

14.8 The Slater-Condon-Shortley Rules.

14.9 The Hartree Model.

14.10 Atomic Shielding Constants.

14.11 Koopmans' Theorem.

Chapter 15: Simple molecules..

15.1 The Hydrogen molecule-ion H2+.

15.2 The LCAO model.

15.3 Elliptic orbitals.

15.4 The Heilter-London Treatment of Dihydrogen.

15.5 The dihydrogen MO treatment.

15.6 The James and Coolidge treatment.

15.7 Population Analysis.

Chapter 16: The HF-LCAO model.

16.1 Roothaan's 1951 Landmark Paper.

16.2 The and operators.

16.3 The HF-LCAO equations.

16.4 The electronic energy.

16.5 Koopmans? Theorem.

16.6 Open Shell systems.

16.7 The Unrestricted Hartree Fock (UHF) model.

16.8 Basis Sets.

16.9 Gaussian orbitals.

Chapter17: HF-LCAO examples.

17.1 Output.

17.2 Visualization.

17.3 Properties.

17.4 Geometry Optimization.

17.5 Vibrational analysis.

17.6 Thermodynamic properties.

17.7 Back to L-phenylanine.

17.8 Excited states.

17.9 Consequences of the Brillouin Theorem.

17.10 Electric field gradients.

17.11 Hyperfine Interactions.

17.12 Problem Set.

Chapter 18: Semiempirical models.

18.1 Hückel ã-electron Theory.

18.2 Extended Hückel Theory.

18.3 Pariser, Parr and Pople.

18.4 Zero Differential Overlap.

18.5 Which basis functions are they?.

18.6 All Valence Electron ZDO models.

18.7 CNDO.

18.8 CNDO/2.

18.9 CNDO/S.

18.10 INDO.

18.11 NDDO (Neglect of Diatomic Differential Overlap).

18.12 The MINDO Family.

18.13 MNDO.

18.14 Austin Model 1 (AM1).

18.15 PM3.

18.16 SAM1.

18.17 ZINDO/1 and ZINDO/S.

18.18 Effective Core Potentials.

18.19 Problem Set.

Chapter 19: Electron Correlation.

19.1 Electron Density Functions.

19.2 Configuration Interaction.

19.3 The Coupled Cluster Method.

19.4 Müller-Plesset Perturbation Theory.

19.5 Multiconfiguration SCF.

Chapter 20: Density functional theory and the Kohn-Sham LCAO equations.

20.1 The Pauli and Thomas-Fermi models.

20.2 The Hohenberg Kohn Theorems.

20.3 The Kohn-Sham (KS-LCAO) equations.

20.4 Numerical Integration (Quadrature).

20.5 Practical Details.

20.6 Custom and Hybrid Functionals.

20.7 An example.

Chapter 21: Accurate thermodynamic properties; the Gn models.

21.1 G1 theory.

21.2 G2 Theory.

21.3 G3 Theory.

Chapter 22: Transition states.

22.1 An example.

22.2 The Reaction Path.

Chapter 23: Dealing with the Solvent.

23.1 Solvent Models.

23.2 Langevin Dynamics.

23.3 Continuum Solvation Models.

23.4 The periodic solvent box.

Chapter 24: Hybrid Models.

24.1 Link atoms.

24.2 IMOMM.

24.3 IMOMO.

24.4 ONIOM (Our own N-layered Integrated molecular Orbital and Molecular mechanics).

Read More Show Less

Customer Reviews

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

5 Star

(0)

4 Star

(0)

3 Star

(0)

2 Star

(0)

1 Star

(0)

Your Rating:

Your Name: Create a Pen Name or

Barnes & Noble.com 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 & Noble.com 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 & Noble.com 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 BN.com 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

Reminder:

  • - By submitting a review, you grant to Barnes & Noble.com and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Noble.com Terms of Use.
  • - Barnes & Noble.com reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & Noble.com 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 BN.com. 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)