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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 - Taschenbuch

ISBN: 3639076052

ID: 20018271635

[EAN: 9783639076059], Neubuch, Publisher/Verlag: VDM Verlag Dr. Müller | Development of Solvation Methods and their Implementation in Chemical Reactions | 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. | Format: Paperback | Language/Sprache: english | 238 gr | 172 pp, [PU: VDM Verlag Dr. Müller, Saarbrücken]

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Solvation Methods - Theoretical Perspectives - Ivana Adamovic
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Solvation Methods - Theoretical Perspectives - neues Buch

ISBN: 9783639076059

ID: 0e6a9a05e3dcffc02e093b90ee216504

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. Bücher / Naturwissenschaften, Medizin, Informatik & Technik / Chemie / Physikalische Chemie, [PU: VDM Verlag Dr. Müller, Saarbrücken]

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Solvation Methods - Theoretical Perspectives - Adamovic Ivana
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Adamovic Ivana:
Solvation Methods - Theoretical Perspectives - Taschenbuch

ISBN: 9783639076059

[ED: Taschenbuch], [PU: VDM Verlag], Neuware - 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., [SC: 0.00], Neuware, gewerbliches Angebot, 220x150x10 mm, [GW: 272g]

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Solvation Methods - Theoretical Perspectives - Ivana Adamovic
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Ivana Adamovic:
Solvation Methods - Theoretical Perspectives - Taschenbuch

ISBN: 9783639076059

ID: 9783639076059

Solvation Methods - Theoretical Perspectives Solvation-Methods-Theoretical-Perspectives~~Ivana-Adamovic Science>Chemistry>Chemistry Paperback, VDM Verlag

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Solvation Methods - Theoretical Perspectives - Ivana Adamovic; Mark S. Gordon
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2008, ISBN: 9783639076059

ID: 9759593

Development of Solvation Methods and their Implementation in Chemical Reactions, unbekannt, Buch, [PU: VDM Verlag Dr. Müller]

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Solvation Methods - Theoretical Perspectives

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.

Detailangaben zum Buch - Solvation Methods - Theoretical Perspectives


EAN (ISBN-13): 9783639076059
ISBN (ISBN-10): 3639076052
Taschenbuch
Erscheinungsjahr: 2008
Herausgeber: VDM Verlag
172 Seiten
Gewicht: 0,272 kg
Sprache: eng/Englisch

Buch in der Datenbank seit 29.12.2008 01:06:36
Buch zuletzt gefunden am 22.05.2017 17:02:21
ISBN/EAN: 3639076052

ISBN - alternative Schreibweisen:
3-639-07605-2, 978-3-639-07605-9


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