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Articles 1 - 11 of 11
Full-Text Articles in Physical Sciences and Mathematics
Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Faculty Publications
Nonadiabatic effects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets. …
Semiconductor Nanowire Laser And Nanowire Waveguide Electro-Optic Modulators, Andrew B. Greytak, Carl J. Barrelet, Yat Li, Charles M. Lieber
Semiconductor Nanowire Laser And Nanowire Waveguide Electro-Optic Modulators, Andrew B. Greytak, Carl J. Barrelet, Yat Li, Charles M. Lieber
Faculty Publications
Electric field modulation of visible and ultraviolet nanoscale lasers consisting of single CdS or GaN nanowires has been achieved using integrated, microfabricated electrodes. Modulation of laser emission intensity is achieved with no detectable change in the laser wavelength. The devices can also be operated below the lasing threshold to modulate the intensity of light propagating within the nanowire waveguide. Studies of the electric field dependence in devices of varied geometry indicate that modulation is due to an electroabsorption mechanism. These findings expand opportunities for multicolor, nanowire-based photonic devices and circuits.
Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
In the one-dimensional title polymer, [Cu(C8H4F3O2S)2(C12H10N4)]n or [Cu(L)2(tta)2] [tta is -thenoyltrifluoroacetonato and L is 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene], Cu2+ lies on a center of inversion. It is axially coordinated by two pyridyl N atoms from two different L ligands and equatorially coordinated by four O atoms from two chelating tta ligands. The ligand L propagates the one-dimensional chain structure by serving as a bridging ligand between two Cu octahedra via Cu-N coordinate bonds.
Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
The asymmetric unit of the title compound, [Co(C12H8N2)3](I3)2, contains one [Co(1,10-phenanthroline)3]2+ cation, half each of two centrosymmetric triiodide anions, and one complete triiodide anion. The title compound was synthesized solvothermally from Co(NO3)2, 1,10-phenanthroline, and SnI2, where the SnI2 reagent serves only as a source of I atoms.
A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite
A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite
Faculty Publications
The modified Poisson–Boltzmann theory is used to analyze the anomalous behavior of the electric double layer capacitance for small surface charge at low temperatures and densities. Good agreement is found with simulation and recent density-functional theory results. Negative adsorption is also found in line with theory and simulation. An unsatisfactory feature is the relatively poor structure in this region due to the inherent approximations in the theory. This feature is unimportant in relation to the capacitance results but has implications when calculating adsorption properties.
Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Faculty Publications
A theoretically based closed-form analytical equation for the radial distribution function, g(r), of a fluid of hard spheres is presented and used to obtain an accurate analytic representation. The method makes use of an analytic expression for the short- and long-range behaviors of g(r), both obtained from the Percus-Yevick equation, in combination with the thermodynamic consistency constraint. Physical arguments then leave only three parameters in the equation of g(r) that are to be solved numerically, whereas all remaining ones are taken from the analytical solution of the Percus-Yevick equation.
Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
The asymmetric unit of the title compound, [Co(C2H8N2)3][Bi2I9], crystallizes in the orthorhombic space group Cmc21. The asymmetric unit contains half of a [Co(en)3]3+ cation (en is ethylenediamine) and half of a [Bi2I9]3- anion. Both species are located on mirror planes, requiring the [Co(en)3]3+ cation to be present as a statistically disordered mixture of both enantiomeric forms. Crystals were grown solvothermally from an ethanol-water solvent mixture using rac-[Co(en)3]I3 and bismuth triiodide …
Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk
Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk
Faculty Publications
Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polar-coordinate space representation of a wave function. The polar part describes the overall time evolution of the wave-function components semiclassically using the single-surface approximate quantum potential. The coordinate part represents a complex“population” amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the high-energy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical curve-crossing …
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Faculty Publications
We apply a different version of the density functional theory, given by Pizio, Patrykiejew, and Sokolowski [J. Chem. Phys. 121, 11957 (2004)], for a nonuniform restricted primitive model of an electrolyte solution to evaluate the temperature dependence of the capacitance of an electric double layer. We show that this theory is capable of reproducing the computer simulation data at a quantitative level. In particular, the reversal of the temperature dependence of the capacitance at low temperatures is predicted. This phenomenon has been difficult to predict from theory. Further, this theory also leads to an accurate description of the double layer …
Differential Tethering Of Log Phase Trypanosoma Brucei Onto Chemically Distinct Surfaces, Darrell R. Fry, Lydia Archuleta, Ashley Dunham, Justin Rains
Differential Tethering Of Log Phase Trypanosoma Brucei Onto Chemically Distinct Surfaces, Darrell R. Fry, Lydia Archuleta, Ashley Dunham, Justin Rains
Faculty Publications
Our long-term objective is to understand and model the motility of T. brucei. Obtaining high quality images of T. brucei that allow one to differentiate between cell body movement and flagallar movement is difficult with T. brucei because the flagellum is attached along the cell body. Currently, our approach his to tether T. brucei onto a microscope friendly surface. The contributions to the ISIS our progress to date. Specifically, we look at the adhesion density of T. brucei to numerous microscope friendly surfaces and at the optimum adhesion conditions for T. brucei.
Novel Cyanine-Amp Conjugates For Efficient 5' Rna Fluorescent Labeling By One-Step Transcription And Replacement Of [γ-32P] Atp In Rna Structural Investigation, Na Li, Changjun Yu, Faqing Huang
Novel Cyanine-Amp Conjugates For Efficient 5' Rna Fluorescent Labeling By One-Step Transcription And Replacement Of [γ-32P] Atp In Rna Structural Investigation, Na Li, Changjun Yu, Faqing Huang
Faculty Publications
Two novel fluorescent cyanine-AMP conjugates, F550/570 and F650/670, have been synthesized to serve as transcription initiators under the T7 φ2.5 promoter. Efficient fluorophore labeling of 5′ RNA is achieved in a single transcription step by including F550/570 and F650/670 in the transcription solution. The current work makes fluorescently labeled RNA readily available for broad applications in biochemistry, molecular biology, structural biology and biomedicine. In particular, site-specifically fluorophore-labeled large RNAs prepared by the current method may be used to investigate RNA structure, folding and mechanism by various fluorescence techniques. In addition, F550/570 and F650/670 may replace [γ-32P]ATP to prepare …