Essential Computational Modeling in Chemistry - 1st Edition - ISBN: 9780444537546, 9780444537614

Essential Computational Modeling in Chemistry

1st Edition

Authors: Philippe Ciarlet
eBook ISBN: 9780444537614
Paperback ISBN: 9780444537546
Imprint: North Holland
Published Date: 18th November 2010
Page Count: 400
Tax/VAT will be calculated at check-out
30% off
30% off
30% off
30% off
30% off
20% off
20% off
30% off
30% off
30% off
30% off
30% off
20% off
20% off
30% off
30% off
30% off
30% off
30% off
20% off
20% off
60.95
42.66
42.66
42.66
42.66
42.66
48.76
48.76
48.99
34.29
34.29
34.29
34.29
34.29
39.19
39.19
79.95
55.97
55.97
55.97
55.97
55.97
63.96
63.96
Unavailable
DRM-Free

Easy - Download and start reading immediately. There’s no activation process to access eBooks; all eBooks are fully searchable, and enabled for copying, pasting, and printing.

Flexible - Read on multiple operating systems and devices. Easily read eBooks on smart phones, computers, or any eBook readers, including Kindle.

Open - Buy once, receive and download all available eBook formats, including PDF, EPUB, and Mobi (for Kindle).

Institutional Access

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.

Description

Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005).

Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations.

Key Features

    Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible

    Readership

    Scientists, Engineers, Computational Biologists, Medical Researchers, Computational Physicists, Biophysicists, Bioinformatics Specialists, Computational Chemists and other Biological or Behavioral Science Researchers who need to understand numerical techniques for various systems and applications.

    Table of Contents

    1. The modeling and simulation of the liquid phase;

    2. Computational approaches of relativistic models in quantum chemistry;

    3. Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems;

    4. Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures;

    5. Simulating chemical reactions in complex systems;

    6. Biomolecular conformations can be identified as metastable sets of molecular dynamics;

    7. Numerical methods for molecular time-dependent schrödinger equations — bridging the perturbative to nonperturbative regime;

    8. Control of quantum dynamics: Concepts, procedures and future prospects;

    Details

    No. of pages:
    400
    Language:
    English
    Copyright:
    © North Holland 2010
    Published:
    Imprint:
    North Holland
    eBook ISBN:
    9780444537614
    Paperback ISBN:
    9780444537546

    About the Author

    Philippe Ciarlet

    Affiliations and Expertise

    City University of Hong Kong, Kowloon