Anisotropic quantum spin fluid and quantum spin glass in La cuprate-based catalyst

Evidence of quantum spin fluid and of quantum spin glass behaviour has been detected by extended EPR analysis in some La-cuprate catalysts of general formula La_2−xEu_xCuO_{4 + δ}. Some features of the EPR spectrum, appearing in a few cases, are also discussed and attributed to a pseudo Jahn-Teller effect due to a particular coordination of up to five oxygen ions around surface copper ions at low temperature.     

Polysila analogs of aromatic hydrocarbon ions: Structures and energies of Si3H3+, Si4H,and Si5H5−

Silicon analogs of aromatic monocyclic ions, (SiH) ( 4 ), (SiH) ( 5 ), and (SiH) ( 6 ) have been studied ab initio at MP 2(full)/6-31G *. The D_3h structure of Si₃H₃⁺ is the global minimum, whereas other two ions are nonplanar. The D_2d structure of (SiH) is less folded than the carbon analog and possesses a higher stabilization energy. Stabilization energies for the monocharged ions are diminished with respect to the corresponding carbons © 1993 John Wiley & Sons, Inc.     

1,3,2,4-Oxaazaphosphatitanetidine. Structure and Properties

The interaction of 1,3,2,4 -oxaazaphosphatitanetidines with chlorides of aluminium and zirconium, alcohols, piperidine and R₂NBr (R=SiMe₃) has been studied. The reaction routes have been determined with NMR spectra and X-ray structure analyses.     

Biochemical and Structural Studies of Conserved Maf Proteins Revealed Nucleotide Pyrophosphatases with a Preference for Modified Nucleotides

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Toward Best Approximation of Nonlinear Systems: A Case of Models with Memory

The problem of nonlinear dynamical system modeling, considered in this paper, is motivated by restrictions arising in real-world tasks. The restrictions are that first, a system input cannot be entirely observed for one trial. Second, the system model must be subjected to the causality principle. Third, the input is corrupted by noise so that no relationship between the reference input and noise is known. Fourth, the model should have some degrees of freedom so that the associated accuracy can be regulated by a variation of these freedom degrees. We propose and justify new procedures for the nonlinear system modeling that are initialized by these motivations. The models are nonlinear and given by so called r-degree operators that can be reduced to a matrix form presentation. To satisfy the restrictions above, the matrices have special structures that we call the lower p-band matrices. The degree r of the models is the required degree of freedom. The rigorous analysis of errors associated with the presented techniques is given. Numerical experiments with real data demonstrate the efficiency of the proposed approach.     

On invariant subspaces and eigenfunctions of regular Hecke operators on spaces of multiple theta constants

Invariant subspaces and eigenfunctions of regular Hecke operators acting on spaces spanned by products of even number of Igusa theta constants with rational characteristics are constructed. For some of the eigenfunctions of genuses g=1 and g=2, corresponding zeta functions of Hecke and Andrianov are explicitly calculated.     

Quadrupolar solvatochromism: 4-amino-phthalimide in toluene

We present calculations of the temperature dependence of the solvent reorganization energy of 4-amino-phthalimide chromophore in quadrupolar toluene. The reorganization energy is a sum of the contributions from quadrupolar and induction solvation. We employ several calculation formalisms in order to evaluate their performance against the experiment. The point-dipole and full atomic distributions of solute charge are compared to show that the point-dipole approximation works well for this chromophore. We also show that most of the reorganization entropy comes from the quadrupolar response. Induction solvation amounts to about 10% of the entropy. Both the reorganization energy and the reorganization entropy are greatly affected by the local solute-solvent density profile (density reorganization) which contributes about half of their values. The induction reorganization energy is strongly affected by the microscopic, nonlocal nature of the density fluctuations of the solvent around the solute.     

Nonlinear Maxwell Equations in Inhomogeneous Media

We study the basic properties of the Maxwell equations for nonlinear inhomogeneous media. Assuming the classical nonlinear optics representation for the nonlinear polarization as a power series, we show that the solution exists and is unique in an appropriate space if the excitation current is not too large. The solution to the nonlinear Maxwell equations is represented as a power series in terms of the solution of the corresponding linear Maxwell equations. This representation holds at least for the time period inversely proportional to the appropriate norm of the solution to the linear Maxwell equation. We derive recursive formulas for the terms of the power series for the solution including an explicit formula for the first significant term attributed to the nonlinearity.     

Activation entropy of electron transfer reactions

We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested on a donor–acceptor complex in which ruthenium donor and cobalt acceptor sites are linked by a four-proline polypeptide. The reorganization energies and reaction energy gaps are calculated as a function of temperature by using structure factors obtained from our analytical procedure and from computer simulations. Good agreement between two procedures and with direct computer simulations of the reorganization energy is achieved. The microscopic algorithm is compared to the dielectric continuum calculations. We found that the strong dependence of the reorganization energy on the solvent refractive index predicted by continuum models is not supported by the microscopic theory. Also, the reorganization and overall solvation entropies are substantially larger in the microscopic theory compared to continuum models.     

Ferroelectric switching behavior of pulsed laser deposited Ba0.8Sr0.2TiO3 thin films

The effect of pulse amplitude on the ferroelectric and switching properties of pulsed laser deposited Ba_0.8Sr_0.2TiO₃ thin films has been studied. The structural and morphological analysis revealed that the films had a well crystallized perovskite phase and grain size of about 30–40 nm. A well saturated P–E hysteresis loop was observed with a remnant polarization (P_r) ≈ 4.8 μC/cm² and a coercive field ≈ 100 kV/cm at a frequency of 1 kHz. The P_r has been found to be decreased only 4.3% after passing 8.0 × 10⁸ cycles. The analysis of switching response with nucleation limited switching model reveals that characteristic switching time (t₀) variance is due to the random distribution of the local electric fields. The peak value of polarization current and t₀ exhibits exponential dependence on reciprocal of pulse amplitude.