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X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
This work introduces trifluorotoluene as an alternative organic solvent for studying charge transfer across liquid vertical bar liquid interfaces. In comparison with the most popular organic solvents in this field, 1,2-dichloroethane and nitrobenzene, trif ...
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...
Homoleptic acetonitrile complexes [Gd(CH3CN)(9)]Al(OC(CF3)(3))(4) and [Eu(CH3CN)(9)]Al(OC(CF3)(3))(4) have been studied in anhydrous acetonitrile by N-14- and H-1 NMR relaxation as well as by X- and Q-band EPR. For each compound a combined analys ...
This thesis is devoted to the study of oxygen reduction reaction catalysed by porphyrins at the interface between two immiscible electrolyte solutions (ITIES). Electrochemical and spectrophotometric techniques are introduced to these interfaces in order to ...
Submicron particles collected on Teflon filters aboard the R/V Ronald Brown during the Texas Air Quality Study and Gulf of Mexico Atmospheric Composition and Climate Study (TexAQS/GoMACCS) 2006 in and around the port of Houston, Texas, were measured by Fou ...
We review fundamental and applied acid-base equilibrium chemistry useful to microfluidic electrokinetics. We present elements of acid-base equilibrium reactions and derive rules for pH calculation for simple buffers. We also present a general formulation t ...
The physical chemistry of bio molecules in the gas phase is progressing at a rapid pace. One of the most promising areas is the determination of the conformations of biologically important molecules. Quantitative determination of their relative energies is ...
Passive samplers for polar organic compounds often use a polyethersulfone (PES) membrane to retain the particulate sorbent material (e.g., in a POCIS; polar organic chemical integrative sampler) or to reduce the sampling rate and thus extend the kinetic re ...
