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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

Zusammenfassung der Dissertation

Advances in Theoretical Description of Molecules and their Envi- ronment: Density Functional Theory and Continuum Solvation Mo- dels von

Roberto Peverati

Computional Chemie ist ein Zweig der Chemie, welcher theoretische Chemie und Computerwissen- schaften 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 Anwen- dungen 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 Ar- beit 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 entwi- ckelten Methoden werden an einigen wichtigen Problemen der chemischen Forschung erläutert. Abstract of the Dissertation Advances in Theoretical Description of Molecules and their Environment: Density Functional Theory and Continuum Solvation Models by

Roberto Peverati



Doctor of Philosophy in Chemistry

University of Zurich, 2010

Prof. Dr. Kim K. Baldridge (Chair)

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 struc- ture and properties of a reaction process, and thereby provide an important supplement to experimental chemistry with added detail or predicting yet unknown chemical out- comes. This thesis work involves both the development and the application of new quan- tum chemical based computational methodology for prediction of chemical phenomenon. In particular, new theoretical methods are developed that enable greater accuracy in re- sults 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 in- cludes enhancement of methodologies that accommodate the solvent environment to en- able study of condensed phase phenomenon in conjunction with experiment. The newly developed methods are exemplified on several important chemical problems in active re- search.



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Abstract

Zusammenfassung der Dissertation

Advances in Theoretical Description of Molecules and their Envi- ronment: Density Functional Theory and Continuum Solvation Mo- dels von

Roberto Peverati

Computional Chemie ist ein Zweig der Chemie, welcher theoretische Chemie und Computerwissen- schaften 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 Anwen- dungen 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 Ar- beit 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 entwi- ckelten Methoden werden an einigen wichtigen Problemen der chemischen Forschung erläutert. Abstract of the Dissertation Advances in Theoretical Description of Molecules and their Environment: Density Functional Theory and Continuum Solvation Models by

Roberto Peverati



Doctor of Philosophy in Chemistry

University of Zurich, 2010

Prof. Dr. Kim K. Baldridge (Chair)

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 struc- ture and properties of a reaction process, and thereby provide an important supplement to experimental chemistry with added detail or predicting yet unknown chemical out- comes. This thesis work involves both the development and the application of new quan- tum chemical based computational methodology for prediction of chemical phenomenon. In particular, new theoretical methods are developed that enable greater accuracy in re- sults 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 in- cludes enhancement of methodologies that accommodate the solvent environment to en- able study of condensed phase phenomenon in conjunction with experiment. The newly developed methods are exemplified on several important chemical problems in active re- search.



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Additional indexing

Item Type:Dissertation (monographical)
Referees:Baldridge Kim, Siegel Jay S
Communities & Collections:UZH Dissertations
Dewey Decimal Classification:540 Chemistry
Language:English
Place of Publication:Zürich
Date:2010
Deposited On:18 Jan 2011 08:07
Last Modified:24 Sep 2019 17:14
Number of Pages:145
Additional Information:Advances in theoretical description of molecules and their environment : density functional theory and continuum solvation models / vorgelegt von Roberto Peverati. - Zürich, 2010
OA Status:Green
Related URLs:https://www.recherche-portal.ch/primo-explore/fulldisplay?docid=ebi01_prod006131164&context=L&vid=ZAD&search_scope=default_scope&tab=default_tab&lang=de_DE (Library Catalogue)

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