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Solvation Methods - Theoretical Perspectives - Ivana Adamovic
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Ivana Adamovic:

Solvation Methods - Theoretical Perspectives - Paperback

ISBN: 9783639076059

Paperback, [PU: VDM Verlag], This work consists of two closely related parts: theory development and coding of correlation effects in a model solvation potential and study of solvent effe… More...

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Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions - Adamovic Ivana, Mark S. Gordon
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Adamovic Ivana, Mark S. Gordon:

Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions - Paperback

2008, ISBN: 9783639076059

VDM Verlag Dr. Müller, Taschenbuch, 172 Seiten, Publiziert: 2008-10-15T00:00:01Z, Produktgruppe: Buch, 0.54 kg, Chemie, Naturwissenschaften & Technik, Kategorien, Bücher, Ingenieurwissens… More...

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Solvation Methods - Theoretical Perspectives - Adamovic, Ivana, Gordon, Mark S.
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Adamovic, Ivana, Gordon, Mark S.:
Solvation Methods - Theoretical Perspectives - Paperback

2008

ISBN: 9783639076059

VDM Verlag, Paperback, 176 Seiten, Publiziert: 2008-10-06T00:00:01Z, Produktgruppe: Book, 0.27 kg, Chemistry, Science, Nature & Maths, Subjects, Books, Scientific, Technical & Medical, VD… More...

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Ivana Adamovic:
Solvation Methods Theoretical Perspectives - Paperback

2008, ISBN: 3639076052

[EAN: 9783639076059], Neubuch, [PU: VDM Verlag], New Book. Delivered from our UK warehouse in 4 to 14 business days. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000, Books

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Ivana Adamovic, Mark S. Gordon:
Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions - Paperback

2008, ISBN: 9783639076059

VDM Verlag, 2008-08-25. Paperback. Used:Good., VDM Verlag, 2008-08-25, 0

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Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions
Author:
Title:
ISBN:

3639076052


This work consists of two closely related parts: theory development and coding of correlation effects in a model solvation potential and study of solvent effects on chemical reaction. The effective fragment potential-EFP method has been re-parameterized, using density functional theory-DFT. The DFT based EFP method includes short-range correlation. The new method has been implemented in the electronic structure code GAMESS.Formulas for the dynamic dipole polarizability, C6 dispersion coefficient and dispersion energy were derived and coded as a part of a treatment of the dispersion interactions in the general solvation model, EFP2. Results are in good agreement with experimental and theoretical data. The DFT based EFP method was used in the study of microsolvation effects on the SN2 substitution reaction. EFP1/DFT is found to reproduce QM results with high accuracy. Molecular structures and potential energy surfaces for IHI- . Arn (n=1-7) were studied using the MP2. Observed trends in the structural arrangement of the Ar atoms were explained through the analysis of the geometrical parameters and MP2 electrostatic potentials.

Details of the book - Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions


EAN (ISBN-13): 9783639076059
ISBN (ISBN-10): 3639076052
Hardcover
Paperback
Publishing year: 2008
Publisher: VDM Verlag Dr. Müller
172 Pages
Weight: 0,272 kg
Language: eng/Englisch

Book in our database since 2008-12-29T00:06:36+00:00 (London)
Detail page last modified on 2023-07-11T18:48:55+01:00 (London)
ISBN/EAN: 3639076052

ISBN - alternate spelling:
3-639-07605-2, 978-3-639-07605-9
Alternate spelling and related search-keywords:
Book author: adamov, gordon, adamovic ivana, molecular electronic structure theory
Book title: perspectives, development

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