Quasiparticle bandstructures of covalent semiconductors and their surfaces

The exchange-correlation self-energies and quasiparticle shifts are calculated for band states of covalent materials (diamond, silicon) and their (001) 2×1 surface in order to solve the bulk and surface band-gap problem of the LDA. The screening properties are described by a model dielectric function taking into account the spatial nonlocality in the surface case assuming specular electron reflection. The wave functions are expanded in terms of localized orbitals. The quasiparticle bandstructures obtained are in reasonable agreement with experimental results.     

葡萄糖浓度对THz频段血液光学特性的影响

无创性血糖检测仍是糖尿病患者护理安全舒适的现实科学任务。本文研究了血糖光学特性与血糖浓度之间的相关性。用时域THz光谱研究了全血在0.3~0.5 THz频率范围内的透射谱。在注射胰岛素后的短时间内,由同一糖尿病患者产生了生物样品。得到了血液光学特性的频散特性。基于频散,给出了血糖浓度与折射率和介电常数的关系式。这项工作是复杂研究的一部分,重点是无创葡萄糖测量技术的发展。记录血糖水平与血液光学参数之间的依赖关系,使得将来可以使用反射光谱技术进行无创血糖水平检测。     

Direct XUV probing of attosecond electron recollision

We demonstrate that the recolliding electron wave packet, fundamental to many strong field phenomena, can be directly imaged with sub-A spatial and attosecond temporal resolution using attosecond extreme ultraviolet (XUV) pulses. When the recolliding electron revisits the parent ion, it can absorb an XUV photon yielding high energy electron and thereby providing a measurement of the electron energy at the moment of recollision. The full temporal evolution of the recollision wave packet can be reconstructed by measuring the photoelectron spectra for different time delays between the driving laser and the attosecond XUV probe. The strength of the photoelectron signal can be used to characterize the spatial distribution of the electron density in the longitudinal direction. Elliptical polarization can be used to characterize the electron probability in transversal direction.     

An Example of Embedded Singular Continuous Spectrum for One-Dimensional Schrödinger Operators

We present a new example of a potential such that the corresponding Schrödinger operator in the halfaxis has singular continuous spectrum embedded in the absolutely continuous spectrum. The singular part is supported in an essentialy dense set. This generalizes a result of C. Remling [3].Mathematics Subject Classification: 34L40, 81Q10.     

Photooxidation of Histidine by 3,3′,4,4′-Benzophenone Tetracarboxylic Acid in Aqueous Solution: Time-Resolved and Field-Dependent CIDNP Study

The photooxidation reaction between 3,3′,4,4′-benzophenone tetracarboxylic acid (TCBP) and l-histidine (His) has been investigated in neutral aqueous solution using the technique of chemically induced dynamic nuclear polarization (CIDNP). Relative values of ¹³C isotropic hyperfine couplings in the TCBP and His radicals were obtained from the ¹³C-time-resolved CIDNP spectrum, recorded during the photoreaction of TCBP with His at natural abundance of the magnetic isotope ¹³C. Good agreement was found for the hyperfine coupling constants of the TCBP ketyl radical calculated using methods of density functional theory, and those obtained from the ¹³C-time-resolved CIDNP spectrum. The mechanism of the quenching reaction of triplet-excited TCBP by His in neutral aqueous solution was established. ¹H CIDNP field dependencies for the photoreaction of TCBP with His were obtained and the g-factor of the histidyl radical was found.     

On Integrability of the Kontsevich Non-Abelian ODE System

We consider systems of ODEs with the right-hand side being Laurent polynomials in several non-commutative unknowns. In particular, these unknowns could be matrices of arbitrary size. An important example of such a system was proposed by M. Kontsevich (private communication). We prove the integrability of the Kontsevich system by finding a Lax pair, corresponding first integrals and commuting flows. We also provide a pre-Hamiltonian operator which maps gradients of integrals for the Kontsevich system to symmetries.     

Stable bright and vortex solitons in photonic crystal fibers with inhomogeneous defocusing nonlinearity

We predict that a photonic crystal fiber whose strands are filled with a defocusing nonlinear medium can support stable bright solitons and also vortex solitons if the strength of the defocusing nonlinearity grows toward the periphery of the fiber. The domains of soliton existence depend on the transverse growth rate of the filling nonlinearity and nonlinearity of the core. Remarkably, solitons exist even when the core material is linear.     

A Curtin–Hammett pentamethylene chain symmetrization process in the Bergman cyclization of an 11‐membered ring enediyne

Pentamethylene chain conformational effects for the Bergman cyclization of the 11‐membered ring enediyne, (3Z)‐3‐cycloundecene‐1,5‐diyne, 2, are examined theoretically with unrestricted Becke, three‐parameter, Lee–Yang–Parr/6‐31 G(d,p) calculations. A C₁ symmetric enediyne conformation was found to be the global minimum, where its nonsymmetric pentamethylene chain prevented π‐orbital alignment of the acetylene groups for C–C σ bond product formation. The Bergman cyclization of 2 was found to be conformationally dependent. In a Curtin–Hammett type process, the C₁ symmetric 2 inverts to one of the C_S or C₂ symmetric conformers required for the Bergman cyclization, which produced a C_S or C₂ symmetric 1,4‐diradical intermediate. The activation energy for the cyclization is slightly higher to reach the C₂ symmetry diradical compared with the C_S symmetry diradical. Copyright © 2012 John Wiley & Sons, Ltd.