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 22 for “"Heavy Atoms"”.
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K-shell ionization in collisions of heavy atoms.
Thesis: M.S., Massachusetts Institute of Technology, Department of Physics, 1972
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Generating Detailed Kinetic Models for Large Pyrolysis Systems
… mostly been applied to smaller systems of 10 heavy atoms or less. This is because as the size of the molecules grows, the number of possible isomers and thus reactive pairs grows combinatorially. Furthermore, refining these models often involves high-accuracy quantum chemistry calculations …
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Relativistic theory of low energy electron diffraction
… energy electrons (LEED) by crystals composed of heavy atoms, a relativistic dynamical theory is developed for calculating LEED intensities and spin polarizations. The presentation of the general framework of solving the boundary value problem for the mixed-representation Dirac equation is …
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Thermal and thermoelectric properties of nanostructured materials and interfaces
… that the addition of even a small percentage of heavy atoms (i.e. Hf and Er) into complex disordered BMG structures can create a significant reduction in the phonon thermal conductivity of these materials. This work also indicates that the addition of these heavy atoms does not disrupt electron …
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Demagnifying X-ray lithography
… resists are proposed, were the incorporation of heavy atoms in the resist results in a higher absorbance of hard x-rays in the resist itself as well as a reduction of the linewidth due to the lower energies of the photoelectrons.
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Structure and function relationship of cytochrome c studied by NMR and molecular dynamics simulations
… A for the backbone N, C$\alpha$ and C$\sp\prime$ atoms and 0.86 $\pm$ 0.04 A for all heavy atoms while 0.34 $\pm$ 0.04 A and 0.89 $\pm$ 0.05 A for the ferricytochrome c. Examination of long lived structural waters in both redox states reveal potentially significant redox-dependent structural …
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The design and structural characterization of oligomeric beta beta alpha mini-proteins
… monomeric precursor, or by the introduction of heavy atoms. Two selenomethionine mutants having solution-phase properties comparable to the native were identified. The structures of these two peptides were independently solved via MAD phasing experiments, and the refined structures employed as …
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The use of chirped pulse millimeter-wave spectroscopy in chemical dynamics and kinetics
… the rotational spectra of molecules with two heavy atoms. Photolysis (at 193 nm) and pyrolysis of vinyl cyanide have produced differing HCN and HNC vibrational population distributions. The photolysis experiment does not sample a collisional regime and the resulting spectra show excited states …
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Development of Transferable Coarse-Grained Models of Amino Acids
… of those amino acids. In CG models, several atoms are represented together as a single pseudo-atom or "bead," which can allow the modeling of processes like self-assembly of biomolecules and biomaterials through reduction of degrees of freedom and corresponding increased computational speed. …
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Solution Structure of the Apocalmodulin/neuro-P Complex
… s. d. for this family was 1.3 A for main chain atoms and 1.78 A for all heavy atoms. The average structure differs from other known calmodulin-peptide structures in possessing protein domains in which the hydrophobic surfaces normally involved in protein-peptide interactions are either not …
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Naujų pirimidino - fenoksazino TADF spinduolių sintezė ir tyrimas /
… quantum yield without involving any expensive heavy atoms by converting all excitations to singlet ones by thermal activation. Usually, this is achieved by constructing TADF molecules with electron-donating and –accepting fragments, decreasing the spatial overlap of electron density …
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Quantum Chemical Calculations of Fermi Contact Coupling Constants In Large Organic Radicals
… operator may yield considerable errors for heavy atoms due to the deficiency of the basis sets near the nuclei. To a large extent, however, this deficiency can be cured with the RC operator. With the same range parameter 0.25 or 0.35 a0 previously recommended, the errors are significantly …
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Dynamics of electrons and excitons in nanoclusters and molecules studied by many-body Green's function theory
… electron away from nuclei with core electrons in heavy atoms, which is demonstrated with the lead chalcogenide nanoclusters, and porphyrin molecule and a porphyrin derivative.
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Design, synthesis and fluorescent characterisation of 2,5-dihydro-1,2,3-triazines
… the imine phenyl and N2 phenyl rings with heavy atoms, (ii) changing the methyl ester to a methyl ketone or 4-substituted phenyl ester, (iii) varying the substituent on the imine carbon and (iv) removing the phenylimine group. In collaboration with Dr. Alan G. Ryder at NUI Galway and Prof. …
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Photophysics of Organic Probes and their Applications in Bioimaging & Photodynamic Therapy
… properties of a novel photosensitizer with heavy atoms (halogen) were presented. The dye exhibited low fluorescence quantum yield, resulting in high singlet oxygen generation quantum yield. In vitro photodynamic studies demonstrated that photosensitization of the agent can induce cellular …
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
… gas-phase reactions with up to 15 (5 heavy) atoms and that they are appropriate for studying reactions beyond the gas phase, especially gas/surface reactions. By employing our semiempirical methods within a quantum-mechanics/molecular-mechanics hybrid scheme we are able to examine …
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Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties
… properties of molecular systems with hundreds of heavy atoms in reasonable computational time. However, efforts towards extension of these methods for describing response properties like polarizabilities, optical rotations, etc., which are related to the derivative of the wavefunction with respect …
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Predicting organosulfur chemistry in fuel sources
… small sulfur compounds containing less than six heavy atoms, so RMG is first used to study the pyrolysis of t-butyl sulfide. A detailed reaction mechanism is then presented for the SCW desulfurization of hexyl sulfide. Comprehensive kinetic mechanisms for these larger molecules are likely to …
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Interfacial engineering and spectroscopy of spin-triplet excitons for singlet fission sensitization of silicon solar cells
… are harvested by an interlayer containing heavy atoms, enabling the excited states to emit light that is subsequently absorbed by silicon. In the sec- ond approach, triplets transfer directly to silicon via short-range electron tunneling through a thin passivating interlayer. In the third …
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Computational Analysis of Molecules and Chemical Reactions from Cheminformatic Databases
… of less than 3.7 kcal mol-1 for 10 or fewer heavy atoms, which represent a chemical space two orders of magnitude larger. The rapid energy predictions of multiple molecules, up to 7 times faster than the previous ML models of similar accuracy, have been achieved by sampling geometries around …
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