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Articles 1 - 26 of 26
Full-Text Articles in Physics
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Salai C. Ammal
Formazan and 3-nitroformazan have been investigated at abinitio level (MP2/6-31G** and B3LYP/6-31G**) in all their possible conformations, for studying the various possibilities of intramolecular hydrogen bonding formation. The trans-syn-s-cis (TSSC), known also asyellowform, has been found to be the most stable conformer (at least in the gas phase) in both compounds. This particular structure is strongly stabilized by a N–H···N hydrogen bridge, which gives rise to a hexatomic chelate ring, with the possibility of a proton transfer process.This closely resembles that of malondialdehyde, previously studied, in the evolution of the potential energy shape but with a greater barrier height. Various …
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Salai C. Ammal
The interaction of Aun and Ptn (n=2,3) clusters with the stoichiometric and partially reduced rutile TiO2 (110) surfaces has been investigated using periodic slab and periodic electrostatic embedded cluster models. Compared to Au clusters, Pt clusters interact strongly with both stoichiometric and reduced TiO2 (110) surfaces and are able to enhance the reducibility of the TiO2 (110) surface, i.e., reduce the oxygen vacancy formation energy. The focus of this study is the effect of Hartree–Fock exchange on the description of the strength of chemical bonds at the interface of Au/Pt clusters and the TiO2 (110) surface. Hartree–Fock exchange helps describing …
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Salai C. Ammal
The reaction of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles instead of amides when the cations have reasonable stability. The reactions of oxime derivatives of 1-substituted-phenyl-2-propanones and 3-substituted-phenyl-2-butanones in aqueous solvents gave both rearrangement and fragmentation products, the ratio of which was dependent on substituents. Transition state (TS) optimizations and intrinsic reaction coordinate (IRC) calculations for the reaction of 1-phenyl-2-propanone oximes showed that there is a single TS for each substituted compound. The IRC path from the TS either led to a rearrangement product or a fragmentation product depending on the …
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Salai C. Ammal
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Salai C. Ammal
No abstract provided.
Ultraviolet Photoelectron Spectroscopy Of Complexes Of Bromine With N-Donors In The Vapor Phase, S. Ananthavel, Salai Ammal, P. Venuvanalingam, J. Chandrasekhar, M. Hegde
Ultraviolet Photoelectron Spectroscopy Of Complexes Of Bromine With N-Donors In The Vapor Phase, S. Ananthavel, Salai Ammal, P. Venuvanalingam, J. Chandrasekhar, M. Hegde
Salai C. Ammal
No abstract provided.
Spectroscopically Distinct Cobalt(Ii) Sites In Heterodimetallic Forms Of The Aminopeptidase From Aeromonas Proteolytica: Characterization Of Substrate Binding, Brian Bennett, Richard Holz
Spectroscopically Distinct Cobalt(Ii) Sites In Heterodimetallic Forms Of The Aminopeptidase From Aeromonas Proteolytica: Characterization Of Substrate Binding, Brian Bennett, Richard Holz
Richard C. Holz
The Co(II)Zn(II)- and Zn(II)Co(II)-substituted derivatives of the aminopeptidase from Aeromonas proteolytica (AAP) were probed by EPR spectroscopy. EPR spectra of the high-spin S = 3/2 Co(II) ions in [CoZn(AAP)] and [ZnCo(AAP)] indicated that each metal binding site provides a spectroscopically distinct signature. For [CoZn(AAP)], subtraction of EPR spectra recorded at pH 7.5 and 10 revealed that two species were present and that the relative contributions to each of the experimental spectra were pH-dependent. The first EPR species, predominant at lower pH values, was simulated as a relatively featureless axial signal with geff values of 2.20, 3.92, and …
Synthesis, Molecular Structure, And Reactivity Of Dinuclear Copper(Ii) Complexes With Carboxylate-Rich Coordination Environments, Richard Holz, John Bradshaw, Brian Bennett
Synthesis, Molecular Structure, And Reactivity Of Dinuclear Copper(Ii) Complexes With Carboxylate-Rich Coordination Environments, Richard Holz, John Bradshaw, Brian Bennett
Richard C. Holz
The dinucleating ligand N,N‘-(2-hydroxy-5-methyl-1,3-xylylene)bis(N-(carboxymethyl)glycine) (CH3HXTA) has been used to synthesize the dinuclear Cu(II) bis(pyridine) complex Na[Cu2(CH3HXTA)(Py)2]·1.5(1,4-dioxane) (Na(1)): triclinic space group P1̄ (a = 12.550(3) Å, b = 13.413(3) Å, c = 13.540(4) Å, α = 117.12(2)°, β = 104.70 (2)°, and γ = 92.13(2)°). The structure shows two distinct distorted square pyramidal Cu(II) centers with each Cu(II) ion bound by two carboxylate oxygen atoms, one amine nitrogen atom, a phenolate oxygen atom, and one pyridine nitrogen atom. The Cu--Cu separation is 3.531 Å, …
Structural Basis And Distal Effects Of Gag Substrate Coevolution In Drug Resistance To Hiv-1 Protease, Aysegul Ozen, Kuan-Hung Lin, Nese Yilmaz, Celia Schiffer
Structural Basis And Distal Effects Of Gag Substrate Coevolution In Drug Resistance To Hiv-1 Protease, Aysegul Ozen, Kuan-Hung Lin, Nese Yilmaz, Celia Schiffer
Celia A. Schiffer
Drug resistance mutations in response to HIV-1 protease inhibitors are selected not only in the drug target but elsewhere in the viral genome, especially at the protease cleavage sites in the precursor protein Gag. To understand the molecular basis of this protease-substrate coevolution, we solved the crystal structures of drug resistant I50V/A71V HIV-1 protease with p1-p6 substrates bearing coevolved mutations. Analyses of the protease-substrate interactions reveal that compensatory coevolved mutations in the substrate do not restore interactions lost due to protease mutations, but instead establish other interactions that are not restricted to the site of mutation. Mutation of a substrate …
Structure And Elasticity Of Lipid Membranes With Genistein And Daidzein Bioflavinoids Using X-Ray Scattering And Md Simulations., Mohit Raghunathan, Yuriy Zubovski, Richard Venable, Richard Pastor, John Nagle, Stephanie Tristram-Nagle
Structure And Elasticity Of Lipid Membranes With Genistein And Daidzein Bioflavinoids Using X-Ray Scattering And Md Simulations., Mohit Raghunathan, Yuriy Zubovski, Richard Venable, Richard Pastor, John Nagle, Stephanie Tristram-Nagle
Prof. Stephanie Tristram-Nagle Ph.D.
This work reports the effects of the bioflavinoids genistein and daidzein on lipid bilayers as determined by volume measurements, X-ray scattering, and molecular dynamics simulations. The experimental and simulated total molecular volumes were found to be in outstanding agreement with each other before the addition of genistein and daidzein and also after their addition. Both bioflavinoids inserted into the hydrocarbon region of both DOPC and diphytanoylPC near the carbonyls of the lipids and both decreased the bilayer thicknesses. The long axes of both bioflavinoids were oriented nearly parallel to the plane of the bilayer with their carbonyl groups preferentially pointed …
Computational Design Optimization For Microfluidic Magnetophoresis, Brian Plouffe, Laura Lewis, Shashi Murthy
Computational Design Optimization For Microfluidic Magnetophoresis, Brian Plouffe, Laura Lewis, Shashi Murthy
Shashi K. Murthy
Current macro- and microfluidic approaches for the isolation of mammalian cells are limited in both efficiency and purity. In order to design a robust platform for the enumeration of a target cell population, high collection efficiencies are required. Additionally, the ability to isolate pure populations with minimal biological perturbation and efficient off-chip recovery will enable subcellular analyses of these cells for applications in personalized medicine. Here, a rational design approach for a simple and efficient device that isolates target cell populations via magnetic tagging is presented. In this work, two magnetophoretic microfluidic device designs are described, with optimized dimensions and …
Non-Linear Dynamic Intertwining Of Rods With Self-Contact, Christopher Lee, Sachin Goyal, Noel Perkins
Non-Linear Dynamic Intertwining Of Rods With Self-Contact, Christopher Lee, Sachin Goyal, Noel Perkins
Christopher Lee
Twisted marine cables on the sea floor can form highly contorted three-dimensional loops that resemble tangles. Such tangles or ‘hockles’ are topologically equivalent to the plectomenes that form in supercoiled DNA molecules. The dynamic evolution of these intertwined loops is studied herein using a computationalrod model that explicitly accounts for dynamicself-contact. Numerical solutions are presented for an illustrative example of a long rod subjected to increasing twist at one end. The solutions reveal the dynamicevolution of the rod from an initially straight state, through a buckled state in the approximate form of a helix, through the dynamic collapse of this …
Improving Thermoelectric Properties Of Chemically Synthesized Bi2te3-Based Nanocrystals By Annealing, Yixin Zhao, Jeffrey Dyck, Brett Hernandez, Clemens Burda
Improving Thermoelectric Properties Of Chemically Synthesized Bi2te3-Based Nanocrystals By Annealing, Yixin Zhao, Jeffrey Dyck, Brett Hernandez, Clemens Burda
Jeffrey Dyck
The power factors of chemically synthesized Bi2Te3 and Bi0.5Sb1.5Te3 nanocrystals (NCs) were improved up to 2.4 and 7.8 μW cm−1 K−2, respectively, which are significantly higher than previously reported values for chemically synthesized Bi2Te3 NCs and even comparable to the recently reported highest power factor of 5 μW cm−1 K−2 for Bi2Te3 NCs consolidated by spark plasma sintering. This improvement was achieved by annealing the NCs under argon protection, and the crystal structures and morphologies of these annealed NCs were characterized via XRD, SEM, and TEM measurements. The temperature-dependent thermoelectric properties of these modified NCs were explored on cold-pressed pellets …
Enhancing Thermoelectric Performance Of Ternary Nanocrystals Through Adjusting Carrier Concentration., Yixin Zhao, Jeffrey Dyck, Brett Hernandez, Clemens Burda
Enhancing Thermoelectric Performance Of Ternary Nanocrystals Through Adjusting Carrier Concentration., Yixin Zhao, Jeffrey Dyck, Brett Hernandez, Clemens Burda
Jeffrey Dyck
The carrier concentration of chemically synthesized Bi2Te3-based nanocrystals (NCs) is for the first time reported to be adjusted by forming ternary Bi2−xSbxTe3 NCs (x = 0.02, 0.05, 0.10, 0.20, 0.50, and 1.50) through partial substitution of Bi with Sb. Carrier concentrations of ternary Bi2−xSbxTe3 NCs were successfully adjusted by a factor of more than 10 controlled by the stoichiometric partial Sb/Bi substitution level. The power factors of the stoichiometric ternary Bi2−xSbxTe3 NCs improved three times compared to the parent Bi2Te3 due to the carrier concentration adjustment.
Sub-Micron Parallel Laser Direct-Write, Christina Othon, Arnoldo Laracuente, H Ladoucuer, Bradley Ringeisen
Sub-Micron Parallel Laser Direct-Write, Christina Othon, Arnoldo Laracuente, H Ladoucuer, Bradley Ringeisen
Christina M Othon
We have developed a modified laser induced forward transfer (LIFT) technique which allows for the parallel deposition of hundreds of sub-micron features. The approach utilizes a self-assembled monolayer of monodisperse polystyrene microspheres as the focusing element. A monolayer of close-packed microspheres is formed on top of an ultra-thin quartz support (25 m thick), and a metallic thin film is then deposited on the underside of the quartz. This approach is different from previous parallel microsphere-assisted LIFT experiments that required the deposition of metal directly onto the surface of the periodic microsphere structure. For this study, an 800 nm, 130 fs …
Single-Cell Printing To Form Three-Dimensional Lines Of Olfactory Ensheathing Cells, Christina Othon, Xingjia Wu, Juanita Anders, Bradley Ringeisen
Single-Cell Printing To Form Three-Dimensional Lines Of Olfactory Ensheathing Cells, Christina Othon, Xingjia Wu, Juanita Anders, Bradley Ringeisen
Christina M Othon
Biological laser printing (BioLP™) is a unique tool capable of printing high resolution two- and three-dimensional patterns of living mammalian cells, with greater than 95% viability. These results have been extended to primary cultured olfactory ensheathing cells (OECs), harvested from adult Sprague-Dawley rats. OECs have been found to provide stimulating environments for neurite outgrowth in spinal cord injury models. BioLP is unique in that small load volumes (~µLs) are required to achieve printing, enabling low numbers of OECs to be harvested, concentrated and printed. BioLP was used to form several 8 mm lines of OECs throughout a multilayer hydrogel scaffold. …
Nanostructured Bi2se3 Films And Their Thermoelectric Transport Properties., Xiaofeng Qiu, Leah Austin, Philip Muscarella, Jeffrey Dyck, Clemens Burda
Nanostructured Bi2se3 Films And Their Thermoelectric Transport Properties., Xiaofeng Qiu, Leah Austin, Philip Muscarella, Jeffrey Dyck, Clemens Burda
Jeffrey Dyck
No abstract provided.
Substantial Pressure Effect On The Resistivity And Curie Temperature For The Diluted Magnetic Semiconductor Sb2–X Vx Te3., Jeffrey Dyck, K. Ahilan, M. Aronson, C. Uher, P. Lošťák
Substantial Pressure Effect On The Resistivity And Curie Temperature For The Diluted Magnetic Semiconductor Sb2–X Vx Te3., Jeffrey Dyck, K. Ahilan, M. Aronson, C. Uher, P. Lošťák
Jeffrey Dyck
The influence of hydrostatic pressure on the electrical resistivity ρ and ferromagnetic transition temperature T C of bulk, single crystal Sb1–x Vx Te3 with x = 0.03 is presented. Pressure strongly suppresses ρ at all temperatures, with an overall decrease of about 35% at 1.6 GPa. The peak in ρ , a signature of T C, moves to lower temperature with increasing pressure. An overall suppression of T C near 40% at 1.6 GPa is observed. The results are discussed within the context of a carrier-mediated ferromagnetic exchange interaction.
Jet-Based Methods To Print Living Cells, Bradley Ringeisen, Christina Othon, Jason Barron, H Young, Barry Spargo
Jet-Based Methods To Print Living Cells, Bradley Ringeisen, Christina Othon, Jason Barron, H Young, Barry Spargo
Christina M Othon
Cell printing has been popularized over the past few years as a revolutionary advance in tissue engineering has potentially enabled heterogeneous 3-D scaffolds to be built cell-by-cell. This review article summarizes the state-of-the-art cell printing techniques that utilize fluid jetting phenomena to deposit 2- and 3-D patterns of living eukaryotic cells. There are four distinct categories of jetbased approaches to printing cells. Laser guidance direct write (LG DW) was the first reported technique to print viable cells by forming patterns of embryonic-chick spinal-cord cells on a glass slide (1999). Shortly after this, modified laser-induced forward transfer techniques (LIFT) and modified …
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Jeffrey Dyck
Incorporation of the transition metal elements in the tetradymite structure of Sb2Te3 has a strong influence on electronic properties. Recent studies have indicated that Mn substitutes on the Sb sublattice increases the carrier concentration of holes. However, the doping efficiency of Mn appears rather low in comparison to what it should be based on the measurements of magnetization, structural analysis, and transport properties. In this paper we address this issue by making detailed studies of the Hall effect and electrical resistivity and we explain the results with the aid of a model that takes into account interactions of the Mn …
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Jeffrey Dyck
Titanium-doped single crystals (cTi=0–2×1020atomscm−3) were prepared from the elements Sb, Ti, and Te of 5N purity by a modified Bridgman method. The obtained crystals were characterized by measurements of the temperature dependence of the electrical resistivity, Hall coefficient, Seebeck coefficient and thermal conductivity in the temperature range of 3–300K. It was observed that with an increasing Ti content in the samples the electrical resistivity, the Hall coefficient and the Seebeck coefficient increase. This means that the incorporation of Ti atoms into the Sb2Te3 crystal structure results in a decrease in the concentration of holes in the doped crystals. For the …
Conduction Band Splitting And Transport Properties Of Bi2se3., J. Navrátil, J. Horák, T. Plecháček, S. Kamba, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher
Conduction Band Splitting And Transport Properties Of Bi2se3., J. Navrátil, J. Horák, T. Plecháček, S. Kamba, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher
Jeffrey Dyck
Detailed transport studies of single crystals of Bi2Se3 were made in the temperature range of 2–300K, and the data were analyzed in terms of a model consisting of two groups of electrons—a centrosymmetrical lower conduction band and an upper conduction band located away from the Γ-point. Very good agreement with the experimental data is obtained assuming the electrons are scattered on acoustic phonons and ionized impurities. A rather strong influence of the latter mechanism is attributed to a large number of charged selenium vacancies in Bi2Se3. The fitted transport parameters were used to calculate the electronic portion of the thermal …
Transport Properties Of Bi2−Xinxse3 Single Crystals., J. Navrátil, T. Plecháček, J. Horák, S. Karamazov, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher
Transport Properties Of Bi2−Xinxse3 Single Crystals., J. Navrátil, T. Plecháček, J. Horák, S. Karamazov, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher
Jeffrey Dyck
The paper reports on the temperature dependence of the electrical and thermal conductivity, Hall constant, and Seebeck coefficient of Bi2−xInxSe3 (x=0, 0.2, 0.4) single crystals measured over the temperature range from 2 to 300 K. One single-valley conduction band model is used to interpret relations among transport coefficients. The data analysis relies on the use of a mixed carrier scattering mechanism consisting of acoustic scattering and scattering on ionized impurities. The effect of In incorporation into the Bi2Se3 crystal lattice on the individual components of thermal conductivity is evaluated and discussed. Copyright 2001 Academic Press.
Preparation And Some Physical Properties Of Tetradymite-Type Sb2te3 Single Crystals Doped With Cds., P. LošŤÁK, Č. Drašar, A. Krejc ̆ Ova, L. Beneš, Jeffrey Dyck, W. Chen, C. Uher
Preparation And Some Physical Properties Of Tetradymite-Type Sb2te3 Single Crystals Doped With Cds., P. LošŤÁK, Č. Drašar, A. Krejc ̆ Ova, L. Beneš, Jeffrey Dyck, W. Chen, C. Uher
Jeffrey Dyck
Single crystals of Sb2Te3 doped with CdS were prepared by a modified Bridgman method from the elements Sb and Te of 5N purity and the CdS compound of 4.5N purity. Samples were characterized by X-ray diffraction and by measurement of reflectance in the plasma resonance frequency region at room temperature. Furthermore, we made measurements of temperature dependence of the electrical resistivity, Hall and Seebeck coefficients, and thermal conductivity in the temperature range of 4.2–300K. In the process of crystal growth, CdS dissociated and it was assumed that the Cd-atoms formed substitutional defects in the Sb-sublattice (CdSb′) while the S-atoms formed …