Global ETD Search
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Showing 1 to 8 of 8 for “"water cluster"”.
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Ions in Water: Free Energies, Surface Effects, and Geometrical Constraints.
… results for ion solvation in finite and infinite water clusters. Molecular Dynamic simulations are used to connect the fundamental macroscopic quantities such as free energy, internal energy and entropy with the underlying microscopic description. Molecular dynamics studies complement experimental …
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Explicitly Correlated Methods for Large Molecular Systems
… formalism to develop a linear-scaling coupled-cluster singles and doubles with perturbative inclusion of triples and explicitly correlated geminals [Pavov{s}evi'c et al., {em J. Chem. Phys.} {bf 146}, 174108 (2017)]. Even for conservative truncation levels, the method rapidly reaches …
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Thermal Analysis and Cation Doping of Nafion Membranes
… by decreasing proton conductivity and water content in</p> <p>perfluorosulfonic membranes such as Nafion. Hydration of the membrane is important</p> <p>for cell durability and longevity; low relative humidity accelerates membrane</p> <p>degradation. Cations can exchange with the proton …
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N-Representability in the Quantum Kernel Energy Method
… has been demonstrated by calculations on several water clusters. Energies from full molecule restricted Hartree-Fock calculations were compared to energies obtained from the KEM energy expansion and to energies obtained from the KEM density matrix expansion which had N-representability imposed. In …
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Investigation of real-time coupled cluster methods for the efficient calculation of optical molecular properties in the time domain
… theory, configurational interaction, coupled cluster, etc. Among these, coupled cluster (CC) methods provide high accuracy for systems with strong electron correlation, making RT-CC implementations intriguing. All applications of CC methods face a substantial challenge due to their high-order …
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Analysis of Hydric Pine Flatwood Ephemeral Pool Macroinvertebrate and Crustacean Assemblages Along a Temporal and Spatial Gradient From a Hypothesized Colonial Source
… plan for detecting impacts of declining water supply in hydric pine flatwood communities was proposed. In addition, possible sources of colonists and patterns of community assemblage were investigated. Twelve ephemeral pools and three associated intermittently exposed cypress heads were …
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UV Induced Processes in Biomolecules, Hydrated Clusters and Stark Deflected Beams
… while parallel studies of biomolecular clusters offer a route to assess the effects of condensed biological environments. This thesis investigates the stabilities and relaxation pathways of isolated and clustered nucleobases in neutral electronic excited states and ionic states. …