Check order status

Become part of a community of book lovers from all over the world and get access to a whole bunch of benefits. Create an account for free

DPD courier 4.99 € GLS courier 9.99 €

Contact

How to shop

Help

My account

▸ Empty :-(

Solvation Methods - Theoretical Perspectives

Name: Solvation Methods - Theoretical Perspectives
Brand: VDM Verlag
SKU: 06816850
Price: 70.9 EUR
Availability: InStock
Author: Ivana Adamovic
ISBN: 9783639076059

Development of Solvation Methods and their Implementation in Chemical Reactions

Ivana Adamovic

Mark S. Gordon

Language

English

Book Paperback

Libristo code: 06816850

Publishers VDM Verlag, October 2008

This work consists of two closely related parts: §theory development and coding of correlation effec... Full description

Libristo code: 06816850

172 b

70.90 €

In stock at our supplier Shipping in 14-21 days

Up to 30 days for returns

Customers also purchased

Principes d'Hydraulique Rationnelle Applicables Aux Courants Naturels Tels Que Rivieres Et Fleuves Courtois-C

Paperback

14.56 €

Ich Helfe Dir H.G. Hoserer

Paperback

53.10 €

El secreto del amor en el matrimonio Augusto Sarmiento Franco

Paperback

19.51 €

BABADADA, Serbian (in cyrillic script) - Belarusian (in cyrillic script), visual dictionary (in cyrillic script) - visual dictionary (in cyrillic scri Babadada Gmbh

Paperback

28.31 €

Die Wilde Jagd Christoph Sebald

Paperback

49.96 €

Berufliche Integration von Späterblindeten und -sehbehinderten Christina Stürznickel

Paperback

59.98 €

Som ornar flyga Cartland

MP3

6.36 €

Polys mie Verbale Sch mes S mantico-Cognitifs Brahim Djioua

Paperback

61.49 €

Maluj vodou A4 Tlapková patrola

Book

6.06 €

In-vitro-Vermehrung von Plumbago spp. - einer wichtigen Heilpflanze Gyanalok Das

Paperback

35.70 €

Vers Une D cortiqueuse de Grains de Courge (Cucurbitaceae) Théophile Tchoufong Nkwilang

Paperback

34.89 €

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.