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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 23 for “"Bond energy"”.
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Accurate ionic bond energy measurements with TCID mass spectrometry and imaging PEPICO spectroscopy
… here. In the first, metal-cyclopentadienyl bond dissociation energies (BDEs) were measured for seven metallocene ions (Cp<sub>2</sub>M<sup>+</sup>, Cp = η<sup>5</sup>-cyclopentadienyl = c-C<sub>5</sub>H<sub>5</sub>, M = Ti, V, Cr, Mn, Fe, Co, Ni) using threshold collision-induced …
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Structure and thermochemistry of disulfide-oxygen species
… the structure, internal rotor potentials, bond energies and determines thermochemical properties ([Delta]_fH , S and Cp(T)) on the S-S bridge system in the sulfur bridged molecules CH_3SSOH, CH_3SS(=O)H, HSSOH, HSS(=O)H and CH_3SSOCH_3 and the their radicals corresponding to H atom loss. …
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Structure, heats of formation, and bond dissociation energies of group IIIa-group IVA-group VA molecules for chemical hydrogen storage systems
… thermodynamic properties, heats of formation and bond dissociation energies (BDEs), from CCSD(T) calculations in conjunction with correlation consistent basis sets extrapolated to the complete basis set limit, including additional core-valence, scalar-relativistic, and atomic spin-orbit …
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Scope: A Protein Force Field With An Artificial Neural Network Approach to Protein Refinement
… have many individual force terms that include bonded and non-bonded energies. While deemed complete, the use of these traditional force fields in ab initio approaches to protein structure determination has been unsuccessful. In this report, we introduce the software package SCOPE and its …
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Atomic -Scale Statistical Models of Semiconductor Device *Reliability
… isotope effect of silicon-hydrogen (deuterium) bond dissociation by electronic excitation for both the interface and scanning tunneling microscope induced silicon-hydrogen bond-breaking on the silicon surface. We demonstrate the distribution of silicon-hydrogen bond energies as the physical …
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Atomic Scale Statistical Models of Semiconductor Device Degradation
… isotope effect of silicon-hydrogen(deuterium) bond dissociation by electronic excitation for both the interface and scanning tunneling microscope induced siliconhydrogen bond-breaking on the silicon surface. We demonstrate the distribution of silicon-hydrogen bond energies as the physical …
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The integration of computational and spectroscopic information for hydrogen bonded systems
… to better understand the nature of the hydrogen bonding equilibria present. The integrated absorption coefficient of the monomeric O-H stretching mode is calculated as (2.157 ± 0.025)x10<sup>4 </sup>m mol<sup>-1</sup> and the proportion of the components associated with the three principal bands …
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Dipyrazolylphosphanes in Condensation and P–N/P–P Bond Metathesis Reactions
… chemistry, phosphorus tends to form homoatomic bonds, which is explainable by the relatively high P–P single bond energy (ca. 200 kJ/mol).3 Thus, a plethora of poly-phosphorus compounds are reported in the last decades comprising of fascinating bonding motifs4 and interesting applications in …
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The static and dynamic fracture of brittle materials
… been derived that enables the fracture surface energy to be deduced from shape of the crack and the loading conditions. The brittleness of a material is indicated by the difference between the fracture surface energy and the thermodynamic surface energy of the material. In a perfectly brittle …
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Thermochemistry and bond energies of nitro -alkanes, -alkenes, -carbonyls and corresponding nitrites
… and composite CBS-QB3 levels. Potential energy barriers for the internal rotations have been computed at the B3LYP/6-31G(d, p) level of theory and the lower barrier contributions are incorporated into entropy and heat capacity data. The standard enthalpies of formation at 298 K are …
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Thermochemical properties, bond energies and internal rotor potentials in methyl ethyl sulfide and oxygenated sulfur hydrocarbons intermediates for modeling its combustion and atmospheric chemistry
… the structures, internal rotor potentials, bond energies and thermochemical properties ([Delta]fH , S and Cp(T)) of methyl ethyl sulfide (CH_3SCH_2CH3), a widely used sulfuric hydrocarbon, and its main partial oxidation products in the atmosphere (CH_3SCH_2CHO, CH_3CH_2SCHO and …
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Fracture mechanics in the semigrand canonical ensemble
… simulation environment, an auxiliary field –the bond rupture potential– is introduced to generate a sufficiently large number of possible microstates in the semigrand canonical ensemble, and associated energy and bond fluctuations. The SGCMC approach permits identifying the full phase diagram of …
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Synthetic, Structural and Thermochemical Studies of N-Heterocyclic Carbene (NHC) and Tertiary Phosphine Ligands in the Ni(CO)2(L)x (L-PR3, NHC) Systems
… (8) and (9) led to the determination of average bond dissociation energy of Ni-NHC (NHC = ICy, IMes) and Ni-P (P = PCy3, PPh3, P(p-Tol)3, P(m-Tol)3).
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Growth mechanisms and electronic structure of epitaxial (III-V)(1-x)(IV(2))(x) metastable semiconductors
… of this new class of materials. In this work, an energy dependent Monte-Carlo kinetic growth model is developed that simulates the growth of these alloys in a layer-by-layer process. The effects of variations in pair-interaction energies and growth conditions on both structural and electronic …
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Spectroscopic investigation of photo-induced proton-coupled electron transfer and Dexter energy transfer in model systems
… transfer (PCET) and proton-coupled (through-bond) energy transfer (PCEnT) are presented. PCET is ubiquitous in Nature, where it is at the heart of bioenergy conversion and catalysis (Chapter I). Systems of relevance to mechanistic studies of PCET and PCEnT are the central tenet of this work. …
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Pioneering investigations into organometallic electrochemistry
… determination of a an unsupported AuII-AuII bond is reported. The electrochemical characterisation of gold(III) hydride, hydroxide and chloride pincer complexes based on a backbone of a doubly cyclometalated 2,6-bis(4’-tert-butylphenyl) pyridine ligand was performed, in which it was …
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An experimental determination of the homogeneous nucleation rate of water vapor in argon and helium
… nucleation appears to occur upon chemically bonded centers whose concentration is very low and depends upon the vapor pressure before the expansion. The consistency of the number of the nucleating centers indicates that they may be a neutral product of the action of natural radioactivity and …
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Structure-property relationships in physical polymer gels
… but it is also possible to incorporate multiple bonds within a single association such that the association has a constant bond energy regardless of the number of bonds. The network relaxation can be grouped into two cases - one where a dissociated dangling chain is able to fully relax prior to …
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A Multi-level Mechanical Study of Hypocotyl Growth in the Dark
… to experimental manipulations. A concept of ‘bond energy distribution’ was introduced to the model in relation to yield stress, and it suggested that a change in the cell wall structure, or bond distribution, can be an efficient way of controlling cell growth in comparison to change in …
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