Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 174 for “"molecular systems"”.
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Locality of forces in molecular systems
… for most modern methods for modelling systems of thousands of atoms or more. Despite its widespread use, the assumption of locality remains largely unfounded in the underlying quantum mechanical description. This work presents an algorithm for quantifying the locality of forces in a …
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Dynamic simulation of particulate and molecular systems
… van der Waals force distributions are studied. Molecular dynamics simulation of nanofluid system composed of argon liquid and copper nanoparticle is carried out. To ensure the interatomic force gradually decreases to zero at the cut-off distance, Stoddard and Ford potential function is employed. …
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Explicitly Correlated Methods for Large Molecular Systems
… size. Thus these methods are limited to small systems of up to a dozen atoms. The first of these issues can be efficiently resolved by exploiting the local nature of electron correlation effects while the second problem is alleviated by the use of explicitly correlated R12/F12 methods. Since …
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Fused-Molecular Systems for Organic Light Emitting Diodes
… on designing and synthesizing narrow band gap molecular systems derived from fused-arene derivatives for producing organic blue light emitting diodes. Three molecular systems derived from anthracene, pyrene, and carbazole, were designed and synthesized. Two molecular systems of …
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Numerical calculations for electronic transport through molecular systems
… eine quantenmechanische Beschreibung des Systems. Ein genaues Verständnis dieser Zusammenhänge würde ein gezieltes Entwerfen molekuarelektronischer Bauteile ermöglichen. Trotz bedeutender experimenteller wie theoretischer Fortschritte besteht zwischen den Ergebnissen bisher allerdings nur …
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Quantum localization and quantum scrambling in molecular systems
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
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Photoelectrons and Recombining Electrons in Atomic and Molecular Systems
This work in this dissertation explores how photoelectrons enter and exit atoms and molecules. The electron rescattering events which may occur during photoionization or photorecombination processes play a dominant role in the understanding of how photoelectrons enter and exit molecules, which is …
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Molecular systems analysis of a cis-encoded epigenetic switch
… and independent fashion, implying that the molecular event leading to the transition occurs in cis. Through further quantification of the effect of trans regulators on both the slow epigenetic transitions between a silenced and competent promoter state and the fast promoter transitions …
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Fused Arene-Based Molecular Systems as Additives for Organic Photovoltaics
… from sunlight. This thesis describes the molecular systems derived from fused arenes such as anthracene, pyrene, carbazole and thiophene for use as either a donor or an acceptor component of the active layer of OPVs. Two novel molecular systems (9- anthracenecarboxy-1-methylpyrene, (1) and …
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High-accuracy electronic structure quantum Monte Carlo for molecular systems
… and can be applied to a wide range of systems. Our work has focused both on expanding the capabilities of QMC for calculation of quantities beyond energies, such as interatomic forces, and on application of the method to challenging problems in nanostructure materials research. For the …
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Simulations of laser-induced correlated many-electron dynamics in molecular systems
… demonstrated. When a laser field is applied to a molecular system, a population of higher electronic states takes place as well as other processes, e.g. photoionization, which is described by an appropriate model. Also, a finite lifetime of an excited state can be described by such a model. In the …
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Theoretical and computational studies of bio-molecular systems : structure and dynamics
… structure, function and dynamics of complex bio-molecular systems. The thesis contains two parts related to (1) protein structure prediction, and (2) free energy profile calculations in nano-scale systems. The new contributions reported in this thesis include (1) the development of the Selective …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… the quantum Monte Carlo (QMC) methods to larger molecular systems and check the reliability of traditional approaches, (ii) determine the impact of correlation energy on a variety of systems in which correlation is important, (iii) investigate new silicon clusters which may generate unique …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… the quantum Monte Carlo (QMC) methods to larger molecular systems and check the reliability of traditional approaches, (ii) determine the impact of correlation energy on a variety of systems in which correlation is important, (iii) investigate new silicon clusters which may generate unique …
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Numerical Methods for Computing the Free Energy of Coarse-Grained Molecular Systems
The second coarse-grained system reduces a fully explicit solvent-solute system to an explicit solute in an implicitly represented solvent environment. The critical step in this reduction is to solve a partial differential equation known as the Poisson-Boltzmann equation. We develop algorithms that …
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A computational approach to spectroscopy of molecular systems : modeling, prediction, and design
… of approaches for modeling spectroscopy of molecular systems in aqueous environments, focusing on proton transfer, water dynamics, and hydrogen bonding interactions. The spectroscopy motivating this work ranges from nuclear to vibrational to electronic, spanning from 106 to 1015Hz. The work …
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Exploring Molecular Systems From Chemical Physics To Biochemistry Using Classical And Quantum Mechanics
… atom-centered partial charges for use in molecular dynamics simulations using the AMBER force field. The parameters will allow AMBER and other similar force fields method users to incorporate modified nucleosides into their classical simulations. Chapters 7 and 8 detail the development of …
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Computational and Statistical Approaches to Study Complex Molecular Systems and Their Emergent Properties
L'abstract è presente nell'allegato / the abstract is in the attachment
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An investigation of hydrogen bonded molecular systems using X-ray and neutron diffraction
… investigations of a variety of hydrogen bonding systems for unusual behaviour such as disordered or migrating hydrogens/protons with both single crystal X-ray and neutron diffraction, crystallisation of a large number of molecular complexes of the chloranilic acid molecule, and examining the …
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