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Essential computational modeling in chemistry : a derivative of handbook of numerical analysis special volume. Computational chemistry, vol. 10

Author: Philippe G Ciarlet; Claude Le Bris
Publisher: Amsterdam ; Boston : Elsevier, ©2011.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:

Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. This guide provides a reference of  Read more...

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Genre/Form: Electronic books
Additional Physical Format: Print version:
Essential computational modeling in chemistry.
Amsterdam ; Boston : Elsevier, ©2011
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Philippe G Ciarlet; Claude Le Bris
ISBN: 9780444537614 0444537619
OCLC Number: 702133513
Description: 1 online resource (ix, 386 pages)
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 Schrodinger 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 schrodinger equations - bridging the perturbative to nonperturbative regime; 8. Control of quantum dynamics: Concepts, procedures and future prospects;
Other Titles: Handbook of numerical analysis special volume.
Responsibility: general editor, P.G. Ciarlet, guest editor, C. Le Bris.

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