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Showing 1 to 20 of 117 for “"binding energies"”.
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Explicitly correlated Green's function methods for calculating electron binding energies
… method is a direct way of calculating electron binding energy, which relies on expanding the Fock subspace in a finite single-particle basis. However, these methods suffer from slow asymptotic decay of basis set incompleteness error. An energy-dependent explicitly correlated (F12) formalism for …
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Mean Adsorption Lifetimes and Binding Energies of Silver and Gold on Clean, Oxygenated and Carburized Tungsten Surfaces
Made available in DSpace on 2014-12-08T22:24:23Z (GMT). No. of bitstreams: 1 6812092.pdf: 2688501 bytes, checksum: 97f02083686048a0a6ed56af247c3819 (MD5) Previous issue date: 1968
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Mean Adsorption Lifetimes and Binding Energies of Silver and Gold on Clean, Oxygenated and Carburized Tungsten Surfaces
Submitted by Carly Hafner (chafner2@illinois.edu) on 2014-06-18T21:24:47Z No. of bitstreams: 1 1967_Cho.pdf: 2428757 bytes, checksum: 0af5967bd4f27c4276e1b4ec616228e0 (MD5)
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BINDING ENERGIES AND SOLVATION OF ORGANIC MOLECULAR IONS, REACTIONS OF TRANSITION METAL IONS WITH, AND PLASMA DISCHARGE IONIZATION OF MOLECULAR CLUSTERS
… HCN. We report here the observed increase in the binding of the HCN molecule to the aromatic ring as the electronegativity of the substituent increased. We also show in this dissertation, DFT calculations that reveal the formation of both hydrogen-bonded and electrostatic isomers, of similar …
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Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory
… structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab initio calculations. The wB97XD and B97D functionals, which include functions to account for long-range …
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Revisiting and re-computing the X-score scoring function
… seek to compute in different ways protein-ligand binding energies by summing together the individual pairwise atomic interaction energies observed in crystal structures between the protein and the bound ligand. To date though, accurate prediction remains a big challenge since existing scoring …
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Photoemission studies of surfaces and thin film systems of silver and gold
… Ag(lll). For Au epitaxial overlayers on Ag, the binding energies of Au 4f7; 2 core level were measured as a function of overlayer thickness. The Au 4f 7/2 core level associated with the top layer is shifted relative to the underlayers. With increasing Au coverages on Ag(lOO) beyond 5 monolayers, …
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Electronic and optical properties of semiconductor quantum wells
… effects on valence subband structure, exciton binding energies and oscillator strengths, and absorption spectra is undertaken using a multiband effective mass method which takes valence subband mixing into account. In addition the method is extended to study uniaxial stress and modulation …
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A CALORIMETRIC STUDY OF LIGHT HYDROCARBON ADSORPTION ON METAL-ORGANIC FRAMEWORKS
… of confinement and electrostatic potential on binding energies at 293 K. Measurements were also collected at 195 K to better resolve the binding energies of the different types of adsorption sites. Confinement effects at the adsorption site and electrostatic potential of the adsorbate both …
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Drift Tube Ion Mobility Measurements for Thermochemistry, Kinetics and Polymerization of Cluster Ions
… to be an active area of research.3-7 The binding energies of the first 5 H2O molecules to c-C3H3+ were determined by equilibrium measurements. The measured binding energies of the hydrated clusters of 9-12 kcal/mol are typical of carbon-based CH+•••X hydrogen bonds. The ion solvation with …
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Low-dimensional quantum systems
… exact for these systems, we extract binding energies of the complexes for a complete set of parameters of the model. Our results are compared with theoretical and experimental work on transition-metal dichalcogenides. Agreement is found for excitonic and trionic results, but we also …
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Rigorous Studies of the Electronic Structures of Molecules and Molecular Complexes. Electron Correlation Effects in the Hydrogen Bonding of Small Dimeric Systems (Hydrogen Fluoride, Carbon Monoxide, Nitrogen, Hydrogen Cyanide)
… averaged structures. It is found that the binding energies range from about two to seven kcals and the nature of this hydrogen bonding interaction is examined. Results for an experimentally unobserved complex of carbon monoxide and hydrogen fluoride are also presented.
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Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers
… that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen …
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Monte Carlo studies of ground-state & optical properties of multiexcitonic complexes in semiconductors
… along with Monte Carlo methods to calculate binding energies and ground-state expectation values. Transition matrix elements are studied with various extensions of the Monte Carlo method to obtain information on optical properties. In particular, we first apply these techniques to the exciton …
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Monte Carlo Studies of Momentum Distributions and Longitudinal Response Functions of a = 3 and 4 Nuclei
… is discussed in some detail, and results for the binding energies and charge radii obtained with this method are reported. The Monte Carlo integration technique, also briefly reviewed, is used to evaluate various expectation values, and is generalized to calculate quantities such as momentum …
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Microwave Spectroscopy of Weakly Bound Molecular Complexes
… or other molecule as the bound partner, have binding energies ranging from 0.2 to 6.0 kcal/mole. Formation of the complexes is achieved by a molecular free jet expansion of the monomeric components in an inert carrier gas. The expanding gas is directed into a Fabry-Perot cavity where the …
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Monte Carlo studies of ground state and optical properties of multiexcitonic complexes in semiconductors
… along with Monte Carlo methods to calculate binding energies and ground-state expectation values. Transition matrix elements are studied with various extensions of the Monte Carlo method to obtain information on optical properties.
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BAYESIAN INFERENCE ON NUCLEAR DATA AND NEUTRON STAR OBSERVATIONS FOR THE NUCLEAR EQUATION OF STATE
… Beyond the usual ground state properties like binding energies and charge radii, we also included the above mentioned polarizabilities and parity-violating asymmetries of 208Pb and 48Ca. The result is a multivariate probability distribution for the NMPs and Skyrme parameters. One of the most …
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Optical absorption measurements on silver halides in the ultraviolet and extreme ultraviolet energy ranges
… from the ultraviolet energy data and exciton binding energies. Comparison of ultraviolet structure and extreme ultraviolet structure, and measurements taken at different temperatures give evidence that in the high energy region exciton absorption is insignificant compared to absorption due to …
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