H-1, C-13, N-15 assignment and secondary structure determination of glutamine amido transferase subunit of gaunosine monophosphate synthetase from Methanocaldococcus jannaschii

Sequence specific resonance assignments have been obtained for H-1, C-13 and N-15 nuclei of the 21 kDa (188 residues long) glutamine amido transferase subunit of guanosine monophosphate synthetase from Methanocaldococcus jannaschii. From an analysis of H-1 and C-13(alpha), C-13(beta) secondary chemical shifts, (3) JH(N)H(alpha) scalar coupling constants and sequential, short and medium range H-1-H-1 NOEs, it was deduced that the glutamine amido transferase subunit has eleven strands and five helices as the major secondary structural elements in its tertiary structure.

Nonextremality, chemical potential, and the infrared limit of large N thermal QCD

Nonextremal solution with warped resolved-deformed conifold background is important to study the infrared limit of large N thermal QCD. Earlier works in this direction have not taken into account all the backreactions on the geometry, namely from the branes, fluxes, and black-hole carefully. In the present work we make some progress in this direction by solving explicitly the supergravity equations of motions in the presence of the backreaction from the black hole. The backreactions from the branes and the fluxes on the other hand and to the order that we study, are comparatively suppressed. Our analysis reveal, among other things, how the resolution parameter would depend on the horizon radius and how the renormalization group flows of the coupling constants should be understood in these scenarios, including their effects on the background three-form fluxes. We also study the effect of switching on a chemical potential in the background and, in a particularly simplified scenario, compute the actual value of the chemical potential for our case.

Synthesis, crystal structure and spectroscopic and electrochemical properties of bridged trisbenzoato copper-zinc heterobinuclear complex of 2,2 `-bipyridine

The synthesis of the heterobinuclear copper-zinc complex CuZn(bz)(3)(bpy)(2)]ClO4 (bz = benzoate) from benzoic acid and bipyridine is described. Single crystal X-ray diffraction studies of the heterobinuclear complex reveals the geometry of the benzoato bridged Cu(II)-Zn(II) centre. The copper or zinc atom is pentacoordinate, with two oxygen atoms from bridging benzoato groups and two nitrogen atoms from one bipyridine forming an approximate plane and a bridging oxygen atom from a monodentate benzoate group. The Cu-Zn distance is 3.345 angstrom. The complex is normal paramagnetic having mu(eff) value equal to 1.75 BM, ruling out the possibility of Cu-Cu interaction in the structural unit. The ESR spectrum of the complex in CH3CN at RT exhibit an isotropic four line spectrum centred at g = 2.142 and hyperfine coupling constants A(av) = 63 x 10(-4) cm(-1), characteristic of a mononuclear square-pyramidal copper(II) complexes. At LNT, the complex shows an isotropic spectrum with g(parallel to) = 2.254 and g(perpendicular to) =2.071 and A(parallel to) = 160 x 10(-4) cm(-1). The Hamiltonian parameters are characteristic of distorted square pyramidal geometry. Cyclic voltammetric studies of the complex have indicated quasi-reversible behaviour in acetonitrile solution. (C) 2014 Elsevier B.V. All rights reserved.

Optimal Linear Glauber Model

Contrary to the actual nonlinear Glauber model, the linear Glauber model (LGM) is exactly solvable, although the detailed balance condition is not generally satisfied. This motivates us to address the issue of writing the transition rate () in a best possible linear form such that the mean squared error in satisfying the detailed balance condition is least. The advantage of this work is that, by studying the LGM analytically, we will be able to anticipate how the kinetic properties of an arbitrary Ising system depend on the temperature and the coupling constants. The analytical expressions for the optimal values of the parameters involved in the linear are obtained using a simple Moore-Penrose pseudoinverse matrix. This approach is quite general, in principle applicable to any system and can reproduce the exact results for one dimensional Ising system. In the continuum limit, we get a linear time-dependent Ginzburg-Landau equation from the Glauber's microscopic model of non-conservative dynamics. We analyze the critical and dynamic properties of the model, and show that most of the important results obtained in different studies can be reproduced by our new mathematical approach. We will also show in this paper that the effect of magnetic field can easily be studied within our approach; in particular, we show that the inverse of relaxation time changes quadratically with (weak) magnetic field and that the fluctuation-dissipation theorem is valid for our model.

Structural and mechanistic study of monoalkyl diazenes. Synthesis, characterization, and reactivity of 1,6-didehydro[10]annulene

Methodology for the preparation of allenes from propargylic hydrazine precursors under mild conditions is described. Oxidation of the propargylic hydrazines, which can be readily prepared from propargylic alcohols, with either of two azo oxidants, diethyl azodicarboxylate (DEAD) or 4-methyl 1,2-triazoline-3,5-dione (MTAD), effects conversion to the allenes, presumably via sigmatropic rearrangement of a monoalkyl diazene intermediate. This rearrangement is demonstrated to proceed with essentially complete stereospecificity. The application of this methodology to the preparation of other allenes, including two that are notable for their reactivity and thermal instability, is also described.

The structural and mechanistic study of a monoalkyl diazene intermediate in the oxidative transformation of propargylic hydrazines to allenes is described. The use of long-range heteronuclear NMR coupling constants for assigning monoalkyl diazene stereochemistry (E vs Z) is also discussed. Evidence is presented that all known monoalkyl diazenes are the E isomers, and the erroneous assignment of stereochemistry in the previous report of the preparation of (Z)-phenyldiazene is discussed.

The synthesis, characterization, and reactivity of 1,6-didehydro[10]annulene are described. This molecule has been recognized as an interesting synthetic target for over 40 years and represents the intersection of two sets of extensively studied molecules: nonbenzenoid aromatic compounds and molecules containing sterically compressed π-systems.The formation of 1,5-dehydronaphthalene from 1 ,6-didehydro[10]annulene is believed to be the prototype for cycloaromatizations that produce 1,4-dehydroaromatic species with the radical centers disposed anti about the newly formed single bond. The aromaticity of this annulene and the facility of its cycloaromatization are also analyzed.

Theoretical and experimental study on femtosecond laser induced damage in CaF2 crystals

We report on the damage threshold in CaF2 crystals induced by femtosecond laser at wavelengths of 800 nm and 400 nm, respectively. The dependences of ablation depths and ablation volumes on laser fluences are also presented. We investigate theoretically the coupling constants between phonon and conduction band electrons (CBE), and calculate the rates of CBE absorbing laser energy. A theoretical model including CBE production, laser energy deposition, and CBE diffusion is applied to study the damage mechanisms. Our results indicate that energy diffusion greatly influences damage threshold and ablation depth.

Measurement of the neutron beta decay asymmetry using ultracold neutrons

The free neutron beta decay correlation A₀ between neutron polarization and electron emission direction provides the strongest constraint on the ratio λ = g_A/g_V of the Axial-vector to Vector coupling constants in Weak decay. In conjunction with the CKM Matrix element V_ud and the neutron lifetime τ_n, λ provides a test of Standard Model assumptions for the Weak interaction. Leading high-precision measurements of A₀ and τ_n in the 1995-2005 time period showed discrepancies with prior measurements and Standard Model predictions for the relationship between λ, τ_n, and V_ud. The UCNA experiment was developed to measure A₀ from decay of polarized ultracold neutrons (UCN), providing a complementary determination of λ with different systematic uncertainties from prior cold neutron beam experiments. This dissertation describes analysis of the dataset collected by UCNA in 2010, with emphasis on detector response calibrations and systematics. The UCNA measurement is placed in the context of the most recent τ_n results and cold neutron A₀ experiments.

I. Site effects and exciton structure in molecular crystals - Benzene. II. The first and second triplet states of solid benzene

The effect of intermolecular coupling in molecular energy levels (electronic and vibrational) has been investigated in neat and isotopic mixed crystals of benzene. In the isotopic mixed crystals of C₆H₆, C₆H₅D, m-C₆H₄D₂, p-C₆H₄D₂, sym-C₆H₃D₃, C₆D₅H, and C₆D₆ in either a C₆H₆ or C₆D₆ host, the following phenomena have been observed and interpreted in terms of a refined Frenkel exciton theory: a) Site shifts; b) site group splittings of the degenerate ground state vibrations of C₆H₆, C₆D₆, and sym-C₆H₃D₃; c) the orientational effect for the isotopes without a trigonal axis in both the ¹B_2u electronic state and the ground state vibrations; d) intrasite Fermi resonance between molecular fundamentals due to the reduced symmetry of the crystal site; and e) intermolecular or intersite Fermi resonance between nearly degenerate states of the host and guest molecules. In the neat crystal experiments on the ground state vibrations it was possible to observe many of these phenomena in conjunction with and in addition to the exciton structure.

To theoretically interpret these diverse experimental data, the concepts of interchange symmetry, the ideal mixed crystal, and site wave functions have been developed and are presented in detail. In the interpretation of the exciton data the relative signs of the intermolecular coupling constants have been emphasized, and in the limit of the ideal mixed crystal a technique is discussed for locating the exciton band center or unobserved exciton components. A differentiation between static and dynamic interactions is made in the Frenkel limit which enables the concepts of site effects and exciton coupling to be sharpened. It is thus possible to treat the crystal induced effects in such a fashion as to make their similarities and differences quite apparent.

A calculation of the ground state vibrational phenomena (site shifts and splittings, orientational effects, and exciton structure) and of the crystal lattice modes has been carried out for these systems. This calculation serves as a test of the approximations of first order Frenkel theory and the atom-atom, pair wise interaction model for the intermolecular potentials. The general form of the potential employed was V(r) = Be^-Cr - A/r⁶ ; the force constants were obtained from the potential by assuming the atoms were undergoing simple harmonic motion.

In part II the location and identification of the benzene first and second triplet states (³B_1u and ³E_1u) is given.

Aplicações do formalismo de Keldysh ao transporte e ao bombeamento de calor em nanoestruturas

Num regime balísstico e a baixas temperaturas, a fórmula de Landauer dá uma boa descrição do transporte de calor para nano-junções conectadas a dois fios acoplados a banhos térmicos a temperaturas diferentes. Partindo de um modelo microscópico e utilizando o método de funções de Green fora do equilíbrio, é possível obter uma expressão para a condutância térmica na nano-junção equivalente a fórmula de Landauer. Esta depende dos valores das constantes de acoplamento entre os modos de fônons da região central e dos fios, além do gradiente térmico. A expressão para a condutância térmica é muito semelhante aquela obtida para a condutância elétrica. Neste trabalho nós apresentamos o método para o cálculo de grandezas relacionadas ao transporte térmico em um regime onde não há um gradiente de temperatura entre os reservatórios mas o sistema sofre uma perturbação dependente do tempo. Ou seja, com uma escolha conveniente da parametrização temporal dos termos de acoplamento entre a nano-junção e os fios é possível produzir uma corrente de calor na ausência de diferença de temperaturas entre os banhos térmicos aos quais os fios estão conectados. Esse fenômeno caracteriza o bombeamento de calor. Desenvolvemos uma teoria de transporte dependente do tempo para descrever o bombeamento. A teoria é geral, dependendo da densidade de fônons, da intensidade e dependência temporal do acoplamento. Aplicamos o formalismo em um modelo simples demonstrando que, em princípio, é possível bombear calor através de uma cadeia linear de átomos sem gradiente térmico.

Constantes de acoplamento de vértices com mésons estranhos e charmosos usando as regras de soma da QCD

Neste trabalho, foram calculados os fatores de forma e as constantes de acoplamento dos vértices mesônicos J/ψ DsDs, J/ψ Ds*Ds e J/ψ Ds*Ds*usando a técnica das regras de soma da QCD (RSQCD) até a ordem 5 da OPE. Estes três vértices estão envolvidos em algumas das numerosas hipóteses que tentam explicar a estrutura interna de alguns mésons charmosos exóticos que começaram a ser observados a partir de 2003. Tais mésons não se encaixam no espectro do charmonium e/ou apresentam números quânticos exóticos dentro do modelo CQM (constituent quark model). Um exemplo é o méson Y(4140), cujo decaimento observado é no par J/ψφ enquanto o esperado seria que tivesse decaimento predominante em mésons com open charm, devido à sua massa. Uma das propostas para se entender este méson consiste em estudá-lo como um estado molecular Ds*ar{D}s*, de modo que seu decaimento seria Y(4140) → Ds* ar{D}s* → J/ψφ. Neste processo, aparecerão os vértices de interação estudados neste trabalho, de maneira que o conhecimento mais preciso de seus fatores de forma e de suas constantes de acoplamento pode beneficiar a compreensão sobre a constituição fundamental do Y(4140) assim como a de outros novos estados como o X(4350), Y(4274) e Y(4660) por exemplo. Foram considerados neste trabalho, todos os casos off-shell possíveis para cada um dos três vértices, obtendo assim dois fatores de forma distintos para o vértice J/ψ DsDs, três para o vértice J/ψ Ds*Ds e dois para o vértice J/ψ Ds* Ds*. Nestes três vértices, os fatores de forma para o caso J/ψ off-shell foram bem ajustados por curvas monopolares enquanto os casos Ds e Ds* foram ajustados por curvas exponenciais, o que está de acordo com o comportamento encontrado em trabalhos anteriores do grupo. Os cálculos das constantes de acoplamento tiveram como resultados: g_{J/ψ Ds Ds} = 5.98^{+0.67}_{ -0.58}, g_{J/ψ D*s Ds} = 4.30_{+0.41}^{-0.35}GeV^{-1} e g_{J/ψ Ds* Ds*} = 7.47^{+1.04}_{-0.71}, resultados estes que estão compatíveis com os trabalhos anteriores que utilizaram as RSQCD para o cálculo das constantes de acoplamento dos vértices J/ψ D(*)D(*).

Fatores de forma em processos com mésons B

Neste trabalho calculamos os fatores de forma e constantes de acoplamento para os vértices B*sBK, B*BsK e BsBK* usando as Regras de Soma da Cromodinâmica Quântica (QCD). Ainda estão incluídos os diagramas não perturbativos. Nós usamos a técnica de considerar dois mésons fora da camada de massa para obter dois fatores de forma diferentes a fim de diminuir as incertezas. Os cálculos das incertezas foram incluídos neste trabalho.

Multiple valley couplings in nanometer Si metal-oxide-semiconductor field-effect transistors

We investigate the couplings between different energy band valleys in a metal-oxide-semiconductor field-effect transistor (MOSFET) device using self-consistent calculations of million-atom Schrodinger-Poisson equations. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. The MOSFET device is under nonequilibrium condition with a source-drain bias up to 2 V and a gate potential close to the threshold potential. We find that all the intervalley couplings are small, with the coupling constants less than 3 meV. As a result, the system eigenstates derived from different bulk valleys can be calculated separately. This will significantly reduce the simulation time because the diagonalization of the Hamiltonian matrix scales as the third power of the total number of basis functions. (C) 2008 American Institute of Physics.

Comparative study on the broadening of exciton luminescence linewidth due to phonon in zinc-blende and wurtzite GaN epilayers

Linewidth broadening of exciton luminescence in wurtzite and zinc-blende GaN epilayers was investigated as a function of temperature with photoluminescence. A widely accepted theoretical model was used to fit the experimental data, so that the coupling parameters between exciton and acoustic and longitudinal optical phonons were obtained for both structures. It was found that the coupling constants of both exciton-acoustic optical phonon coupling and exciton-longitudinal optical phonon coupling for zinc-blende GaN are almost twice as much as the corresponding values of wurtzite GaN. These results show that the relatively strong exciton-phonon scattering seems to be characteristic to zinc-blende GaN film. (C) 2002 American Institute of Physics.

Anomalous shift of the beating nodes in illumination-controlled In1-xGaxAs/In1-yAlyAs two-dimensional electron gases with strong spin-orbit interaction

The beating patterns in the Shubnikov-de Haas oscillatory magnetoresistance originating from zero-field spin splitting of two-dimensional electron gases (2DEGs) in In0.52Al0.48As/InxGa1-xAs/In0.52Al0.48As quantum wells with silicon delta doped on the upper barrier layer have been investigated by means of magnetotransport measurements before and after illumination. Contrary to the expectation, after each illumination, the beating nodes induced by the zero-field spin-splitting effect shift to lower and lower magnetic field due to the decrease in the zero-field spin-splitting energy of the 2DEGs. The anomalous phenomenon of the shift of the beating nodes and the decrease in spin-orbit coupling constants after illumination cannot be explained by utilizing the previous linear Rashba model. It is suggested that the decrease in the zero-field spin-splitting energy and the spin-orbit coupling constant arise from the nonlinear Rashba spin splitting.

Effective mass of kaons in hyperon-rich matter

By including the scalar isovector meson delta, we extend the relativistic mean field model and the one-boson exchange model of changing K-meson in the framework of Schaffner's relativistic mean field model. We re-consider the coupling constants for the interactions between the meson and the baryon and the interactions of the K meson with different mesons as well in various parameter sets. Using our model, we discuss the effective masses of K mesons in the hyperon-rich nuclear matter. We find that the density modification of the K meson mass in the strange nuclear matter is smaller than that in the pure nuclear matter. The influence of the scalar isovector meson 6 on the effective mass of kaon is rather evident. But the extent of the influence is different in different parameter sets.