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 7 of 7 for “"minimum energy path"”.
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Minimum energy path planning for ad hoc networks
We introduce the problem of finding a path for a mobile node traveling from a source to a destination while communicating with at least one node from a set of stationary nodes in such a way that minimizes the transmission energy used in communication. We characterize this problem and introduce two …
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Shear-induced homogeneous deformation twinning in FCC aluminum and copper via automistic simulation
… of the multiplane generalized stacking fault energy in both materials reveal that aluminum has a longer range of atomic interaction than copper. Using molecular dynamics and static energy calculations, deformation twins are shown to form by homogeneous nucleation, slip and subsequent …
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Better multivalent battery materials through diffusion high-throughput computations
… I proposed a new scheme for estimating migration minimum- energy path (MEP) geometry and energetics (PathFinder and ApproxNEB). By testing our methodology against standard NEB calculations and literature values, we find that the PathFinder algorithm can reliably predict the geometry of cation …
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Mechanism of Hip Dysplasia and Identification of the Least Energy Path for its Treatment by using the Principle of Stationary Potential Energy
… a developed method for identifying the least energy path that the femoral head would follow during reduction. This is achieved by utilizing a validated computational biomechanical model that allows the determination of the potential energy, and then implementing the principle of stationary …
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Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-sialidase
The free energy of activation, as defined in transition state theory, is central to calculating reaction rates, distinguishing between mechanistic paths and elucidating the catalytic process. Computational free energies are accessible through the reaction space that is comprised of the …
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Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme
… discovered in the RNA genome of the human pathogen HDV, where it played a crucial role in the viral life cycle, cleaving site-specifically the multimeric copies of the RNA genome into monomeric pieces. More recently, HDV-like ribozymes have been shown to be widespread across all kingdoms of …
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Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium
… cross sections) and capture rate coefficients, minimum reaction paths, reaction enthalpies, thermal equilibrium constants, and microcanonic isomerisation and radiative deactivation rate coefficients. In order to cope with the variety of reaction parameters, a hierarchic workflow scheme was set …