Header

UZH-Logo

Maintenance Infos

Advances in theoretical description of molecules and their environment: density functional theory and continuum solvation models


Peverati, Roberto. Advances in theoretical description of molecules and their environment: density functional theory and continuum solvation models. 2010, University of Zurich, Faculty of Science.

Abstract

Computional Chemie ist ein Zweig der Chemie, welcher theoretische Chemie und Computerwissenschaften vereint, und damit die Lösung chemischer Probleme am Computer ermöglicht. Diese Arbeit beinhaltet die Entwicklung und Anwendung einer neuartigen, auf Quantenchemie gestützen Methode zur Vorhersage chemischer Phänomene. Die entwickelten Methoden erlauben präzise Vorhersagen über schwach interagierende molekulare Systeme, welche häufig in chemischen und biochemischen Anwendungen auftreten. Da ein Grossteil dieser chemischen Prozesse in einem verdichteten Medium ablaufen, ist die Miteinbeziehung solcher Effekte für eine präzise Vorhersage von grosser Wichtigkeit. Diese Arbeit beinhaltet auch Erweiterungen von Methoden welche die flüssige Umgebung erfassen, um Studien von Phänomenen in verdichteter Phase in Verbindung mit dem Experiment zu ermöglichen. Die entwickelten Methoden werden an einigen wichtigen Problemen der chemischen Forschung erläutert.

Abstract
Computational chemistry is a branch of chemistry that brings together theoretical chemistry techniques and computer science to enable solving of chemical problems on computers. With such techniques, one can make accurate predictions on aspects of structure and properties of a reaction process, and thereby provide an important supplement to experimental chemistry with added detail or predicting yet unknown chemical outcomes. This thesis work involves both the development and the application of new quantum chemical-based computational methodology for prediction of chemical phenomenon. In particular, new theoretical methods are developed that enable greater accuracy in results associated with weakly interacting molecular systems, which can be found in many of today’s chemical and biochemical applications. Additionally, since a large portion of chemical processes occur in condensed media, the ability to include such effects into the theoretical methodology is very important for accurate prediction. This work also includes enhancement of methodologies that accommodate the solvent environment to enable study of condensed phase phenomenon in conjunction with experiment. The newly developed methods are exemplified on several important chemical problems in active research.



iii

Abstract

Computional Chemie ist ein Zweig der Chemie, welcher theoretische Chemie und Computerwissenschaften vereint, und damit die Lösung chemischer Probleme am Computer ermöglicht. Diese Arbeit beinhaltet die Entwicklung und Anwendung einer neuartigen, auf Quantenchemie gestützen Methode zur Vorhersage chemischer Phänomene. Die entwickelten Methoden erlauben präzise Vorhersagen über schwach interagierende molekulare Systeme, welche häufig in chemischen und biochemischen Anwendungen auftreten. Da ein Grossteil dieser chemischen Prozesse in einem verdichteten Medium ablaufen, ist die Miteinbeziehung solcher Effekte für eine präzise Vorhersage von grosser Wichtigkeit. Diese Arbeit beinhaltet auch Erweiterungen von Methoden welche die flüssige Umgebung erfassen, um Studien von Phänomenen in verdichteter Phase in Verbindung mit dem Experiment zu ermöglichen. Die entwickelten Methoden werden an einigen wichtigen Problemen der chemischen Forschung erläutert.

Abstract
Computational chemistry is a branch of chemistry that brings together theoretical chemistry techniques and computer science to enable solving of chemical problems on computers. With such techniques, one can make accurate predictions on aspects of structure and properties of a reaction process, and thereby provide an important supplement to experimental chemistry with added detail or predicting yet unknown chemical outcomes. This thesis work involves both the development and the application of new quantum chemical-based computational methodology for prediction of chemical phenomenon. In particular, new theoretical methods are developed that enable greater accuracy in results associated with weakly interacting molecular systems, which can be found in many of today’s chemical and biochemical applications. Additionally, since a large portion of chemical processes occur in condensed media, the ability to include such effects into the theoretical methodology is very important for accurate prediction. This work also includes enhancement of methodologies that accommodate the solvent environment to enable study of condensed phase phenomenon in conjunction with experiment. The newly developed methods are exemplified on several important chemical problems in active research.



iii

Statistics

Downloads

1001 downloads since deposited on 18 Jan 2011
85 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Dissertation (monographical)
Referees:Baldridge Kim, Siegel Jay S, Hutter J
Communities & Collections:07 Faculty of Science > Department of Chemistry
UZH Dissertations
Dewey Decimal Classification:540 Chemistry
Language:English
Place of Publication:Zürich
Date:2010
Deposited On:18 Jan 2011 08:07
Last Modified:18 May 2020 18:38
Number of Pages:145
OA Status:Green
Related URLs:https://www.recherche-portal.ch/permalink/f/5u2s2l/ebi01_prod006131164 (Library Catalogue)

Download

Green Open Access

Download PDF  'Advances in theoretical description of molecules and their environment: density functional theory and continuum solvation models'.
Preview
Content: Published Version
Language: English
Filetype: PDF
Size: 11MB