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The Global ETD Search service is a free service for researchers
to find electronic theses and dissertations. This service is
provided by the
Networked Digital Library of Theses and Dissertations.
Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
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Showing 41 to 50 of 312 (0.015 seconds)| 41 |
Second-Order Description of Conical IntersectionsSicilia, Fabrizio January 2007 (has links)
This thesis concerns the theoretical development and implementation of a second-oider description of conical intersections. Several novel methodologies are presented and new aspects of the field are discussed. The conditions leading to a Born-Oppenheimer failure are outlined and a general formulation ofthe second-order description of conical intersections is introduced. Topological features of the two crossing potential energy hypersurfaces are investigated, and an analytical description of the crossing energy is proposed. This formulation yields an analytical definition ofthe intersection-space seam energy Hessian. A set of examples is then presented to demonstrate the applicability of the intersection-space frequency analysis to photochemical and Jahn-Teller problems. The definition of an intersection-space Hessian has allowed us to develop a new and more efficient conical intersection optimization algorithm. Aspects of its implementation and performance on different crossing seams are discussed in detail. As a consequence of using a better defined Hessian, a smother and faster convergence is achieved. Moreover, the possibility of optimizing saddle points on the crossing hyperline is also investigated. A novel algorithm to compute the minimum energy coordinate within the space of intersection is presented. This coordinate connects three points uniquely within the intersection space: two minima through a saddle point. The efficiency ofthe algorithm has been analysed and its possible applications to photochemical problems are discussed. Finally, a new methodology to select the relevant modes in a photochemical reaction is described, which exploits the second-order description of conical intersections. Theoretical predictions are shown to be consistent with dynamics studies on the internal conversions of ketene and benzene.
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Studies in gas phase chemistry with diode lasersRussell, Lucy J. January 2010 (has links)
No description available.
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Electron spin relaxation effects on radical recombination reactions in weak magnetic fieldsWagner-Rundell, Nicola January 2008 (has links)
No description available.
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Chemical reaction rates from ring polymer molecular dynamicsCollepardo-Guevara, Rosana January 2009 (has links)
No description available.
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The use of free energy simulations as scoring functionsMichel, Julien January 2006 (has links)
No description available.
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Modernisation of computational chemistry and cheminformatics with eScience techniques: applications to chemical property predictionTaylor, Kieron Roger January 2007 (has links)
No description available.
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Theoretical Studies of Atoms and Molecules in Strong Electric FieldsEshuis, Hendrik January 2009 (has links)
No description available.
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Chemometrics and pattern recognition methods with applications to environmental and quantitative structure-activity relationship studiesJaafar, Mohd Zuli January 2011 (has links)
No description available.
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Fast Density Functional Theory on A Massively Parrallel ArxhitectureBrown, Philip January 2009 (has links)
No description available.
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Testing QM/MM Methods Using Free Energy SimulationsShaw, Katherine E. January 2010 (has links)
No description available.
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