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Showing 1 to 14 of 14 for “"spectroscopic parameters"”.
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Optimization of capillary GC/FTIR for complex sample analysis
… columns, lightpipe designs, FTIR detectors and spectroscopic parameters. For adequate separation of complex samples the efficiency of WCOT (Wall Coated Open Tubular) fused silica capillary columns was found to be unmatched by packed columns or wide bore glass capillaries. A consequence of using …
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Laboratory and Observational Studies of Transient Molecules at Microwave and Millimeter/Submillimeter Wavelengths
… ovens and laser ablation methods. From the spectroscopic parameters, information about fundamental physical propertes and electronic character could be obtained. Radio telescopes were used to measure the spectra of molecules in different interstellar environments. A new molecule, FeCN, was …
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Synthesis, properties and applications of single-component anion-exchange materials
… Different crystallographic, electrochemical and spectroscopic parameters were analyzed to study properties like cation size and its effect in selectivity, morphology of thin films made from these salts, both in the surface and in the bulk of the film, and film changes with time. It was found that …
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Measurement of internal movements of the Eschericia coli ribosome using Förster Resonance Energy Transfer & microsecond, continuous-flow turbulent mixing in microfabricated devices
Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-10-23T20:18:12Z No. of bitstreams: 1 Majumdar_Zigurts.pdf: 5873384 bytes, checksum: 3da545408d4102cc9f2957184b32ebb7 (MD5)
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An NMR Spectroscopy and Density-Functional Theory Study of Organometallic Complexes and Heme Proteins With Carbonyl, Alkylisocyanide, Nitrosoarene and Olefin Ligands: Applications to Structure Determinations
… resonance (NMR), 57Fe Mossbauer and infra-red spectroscopic techniques, combined with the calculations to analyze the spectroscopic results. The 13C isotropic shift and shift anisotropy as well as the 17O chemical shift, and the 17O nuclear quadrupole coupling constant (NQCC) lead to most …
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Application of quantum Monte Carlo methods to molecular potential energy surfaces
… calculations with QMC produced realistic spectroscopic parameters for CO and N<sub>2</sub>. However, for small system sizes, they are relatively very expensive to perform with the cost being orders of magnitude higher than traditional methods. Consequently, their use in small systems will …
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First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results
… such, instead it has to be deduced from the EPR spectroscopic parameters, an analysis that is often complex and open to ambiguity. In addition, the radiation chemistry of sugars and especially amino acids in the solid state is an elaborate field of study and requires a profound understanding of …
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The P Cluster of the Azotobacter vinelandii Nitrogenase Complex: Effects of Substitution at the Cluster-bridging Residue, a-Cys88
… on the overall structural, kinetic and spectroscopic parameters. The results of prior studies suggested a role for the P clusters in accepting, storing, and then delivering the electrons received from the Fe protein. Therefore, we asked whether a-Cys88 substitution resulted in perturbed …
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Homo- and heterodinuclear luminescent helicates
… emitter which is especially valuable from the spectroscopic point of view. The photophysical properties of the monometallic compounds were determined in the solid state showing efficient sensitization of the NIR luminescence from Nd(III), Er(III), Yb(III) complexes of 2-amidoquinolinate …
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Electronic structure of transition metal ions and clusters
… the role of DFT in computing magnetic and spectroscopic properties of exchange-coupled iron clusters. Whilst the chemistry contained in the thesis is rather diverse, the underlying theme of open-shell transition metal ions is common to all chapters. Moreover, we are primarily concerned with …
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Small molecule binding to electrophilic trigonal pyramidal platinum, palladium, and nickel
… not labile to vacuum, is reflected in their NMR spectroscopic parameters. The thermal stability of these compounds enabled crystallization of [SiPi'' 3]Co(H₂) which, along with the related (TP'i'B)Co(H₂) complex also developed in our laboratory, represent the first structurally characterized …
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The XMM-Newton/SDSS galaxy cluster survey
… identify the cluster candidates associated with spectroscopically targeted Luminous Red Galaxies (LRGs) in the SDSS-DR9 and to measure the cluster spectroscopic redshift, which provided 324 groups and clusters with spectroscopic confirmation based on spectroscopic redshift of at least one LRG. In …
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Dynamic 129Xe Magnetic Resonance Spectroscopy: Development and Application in Diverse Cardiopulmonary Diseases
… to assess the cardiogenic changes in spectral parameters that may be associated with the hemodynamic changes in PH. </p><p>The objective of this work is to establish methods using 129Xe MRI/MRS to differentiate between diverse cardiopulmonary diseases. To this end, we develop the technique of …
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Exploring the reactivity of bacterial multicomponent monooxygenases
… accumulates along the reaction pathway. The spectroscopic parameters of this intermediate are similar to those reported recently for a diiron(III) transient generated in toluene/o-xylene monooxygenase hydroxylase but are quite different from those of peroxodiiron(III) species formed in other …