Molecular modelling has come a long way since the days of plastic atoms, mechanical springs and green tubing. This study guides the reader through the maze of computer modelling. It provides an up-to-date treatment of the subject, discussing molecular mechanics, empirical, semi-empirical and Ab Initio methods. Numerous worked examples and illustrations are included.
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Editorial Reviews
Review
"this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry..." --Applied Organometallic Chemistry, March 2001
--This text refers to an alternate
Paperback
edition.
From the Back Cover
The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:
* Molecular Dynamics
* Dealing with the Solvent
This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling. --This text refers to an alternate Paperback edition.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:
* Molecular Dynamics
* Dealing with the Solvent
This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling. --This text refers to an alternate Paperback edition.
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First Sentence:
Welcome to the text. You are about to begin your study of molecular modeling. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
drl dsl, drm dsm, mutual potential energy, initio packages, redundant internal coordinates, orbital exponent, singly excited states, atomization energies, descriptive chemistry, hydrogen molecule ion, virtual orbitals, electronic wavefunction, total wavefunction, diffuse functions, atomic centre, repulsion integrals, chemical accuracy, atomic populations, geometry optimization, electronic ground state, modelling packages, polarization functions, integral evaluation, orbital model, dipole polarizability Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Read Geom, Cartesian Gaussians, Pople The Journal of Chemical Physics, Sir William Hartree, Variable Figure New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
Welcome to the text. You are about to begin your study of molecular modeling. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
drl dsl, drm dsm, mutual potential energy, initio packages, redundant internal coordinates, orbital exponent, singly excited states, atomization energies, descriptive chemistry, hydrogen molecule ion, virtual orbitals, electronic wavefunction, total wavefunction, diffuse functions, atomic centre, repulsion integrals, chemical accuracy, atomic populations, geometry optimization, electronic ground state, modelling packages, polarization functions, integral evaluation, orbital model, dipole polarizability Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Read Geom, Cartesian Gaussians, Pople The Journal of Chemical Physics, Sir William Hartree, Variable Figure New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
Citations (learn more)
This book cites 23
books:
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10
books
cite this book:
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- Quantum Chemistry by Henry Eyring on page 75, and Back Matter
- Molecular Mechanics (Acs Monograph) by Ulrich Burkert on page 44, and Back Matter
- Molecular Orbital Theory for Organic Chemists by Andrew Streitwieser on page 129, and Back Matter
- Recent Advances in Density Functional Methods (Recent Advances in Computational Chemistry Vol.1, Part II) by Delano P. Chong on page 314, and Back Matter
- Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules. by K. Huber in Back Matter
See all 23 books this book cites
- Quantum Chemistry: Fundamentals to Applications by Tamás Veszprémi on page 145, and Back Matter
- Quantum Chemical Methods in Main-Group Chemistry by Thomas M. Klapötke in Front Matter, and page 122
- Energy Landscapes: Applications to Clusters, Biomolecules and Glasses (Cambridge Molecular Science) by David Wales on page 105
- Cosmetic Lipids and the Skin Barrier (Cosmetic Science and Technology) by Thomas Forster on page 94
- Electron Transfer in Chemistry and Biology: An Introduction to the Theory (Wiley Series in Theoretical Chemistry) by Alexander M. Kuznetsov in Front Matter
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