A molecular dynamics calculations of hole transfer rates in DNA strands

A computational model, which includes both tunneling and thermal hopping mechanisms, has been applied to study the charge transfer in DNA (GC)n and (AT)n strands. The calculations revealed the crucial role played by the A or G NH2-group vibrations in the hole transfer in both types of strands. Charge-transfer rates in the two strands have been determined based on the molecular dynamics calculations. They are in good agreement with the available experimental data. The modeling approach used here may be employed in the theoretical study of the charge transfer in natural and artificial DNA strands containing AT and GC pairs.     

Photocurrent spectroscopy of InAs/GaAs self-assembled quantum dots: observation of a permanent dipole moment

The nature of the confined electronic states in InAs/GaAs self-assembled quantum dots is studied using photocurrent spectroscopy measured as a function of applied electric field. A field asymmetry of the quantum confined Stark effect is observed, consistent with the dots possessing a permanent dipole moment. The sign of this dipole indicates that for zero field the hole wave function lies above that of the electron, in disagreement with the predictions of all recent calculations. Comparison with a theoretical model demonstrates that the experimentally determined alignment of the electron and hole can only be explained if the dots contain a non-zero and non-uniform Ga content.     

[1,3]Thiazolo[2′,3′:3,4][1,2,4]triazolo[1,5‐a]pyrimidines – A New Heterocyclic System Accessed via Bromocyclization

A facile access to novel condensed system of [1,3]thiazolo[2′,3′:3,4][1,2,4]triazolo[1,5‐a]pyrimidine is presented. This protocol consists of bromine‐assisted direct electrophilic heterocyclization of 3‐N‐allylamine‐5,6‐dihydro[1,3]thiazolo[2,3‐c][1,2,4]triazole. The bromination took place in acetic acid and gave a good yield of the target product, which was dehydrobrominated by sodium acetate action.     

On the role of longitudinal momenta in high energy hadron-hadron scattering

We demonstrate a new method to calculate inelastic scattering cross-sections, which in contrary to the Regge-based methods takes into account the energy momentum conservation law. It is shown that the main contribution to integral expressing inelastic scattering cross-sections does not come from the multi-Regge domain. In particular, accounting for the longitudinal momenta contribution to virtualities is sufficient and results in the new mechanism of cross-section growth. The reasons for taking into account the sufficiently high number of interference contributions are shown and the approximate method for this purpose is developed. By fitting single free parameter of the model achieved a qualitative agreement of the total and inelastic cross sections with experimental data.     

Nondivergent classical response functions from uncertainty principle: quasiperiodic systems

Time-divergence in linear and nonlinear classical response functions can be removed by taking a phase-space average within the quantized uncertainty volume O(hn) around the microcanonical energy surface. For a quasiperiodic system, the replacement of the microcanonical distribution density in the classical response function with the quantized uniform distribution density results in agreement of quantum and classical expressions through Heisenberg's correspondence principle: each matrix element (u/alpha(t)/v) corresponds to the (u-v)th Fourier component of alpha(t) evaluated along the classical trajectory with mean action (Ju+Jv)/2. Numerical calculations for one- and two-dimensional systems show good agreement between quantum and classical results. The generalization to the case of N degrees of freedom is made. Thus, phase-space averaging within the quantized uncertainty volume provides a useful way to establish the classical-quantum correspondence for the linear and nonlinear response functions of a quasiperiodic system.     

Structure and magnetic properties of AgFeP2O7

AgFeP₂O₇ has been synthesized by flux crystallization and characterized by single crystal and powder X-ray diffraction (sp. gr. P2₁/c, a=7.3298(2), b=7.9702(2), c=9.5653(2) Å, β=111.842(1)°, V=518.68(2) Å³) and FTIR-spectroscopy. The structure is composed of isolated iron octahedra and phosphate tetrahedra interconnected into 3D network with hexagonal channels, where silver counter-ions are located. The magnetic behavior of the compound approaches the Curie-Weiss equation with a Weiss constant θ=−165.9 K indicating strong antiferromagnetic interaction between iron(III) ions.     

Colloidal HgTe nanocrystals with widely tunable narrow band gap energies: from telecommunications to molecular vibrations

A convenient, aqueous-based synthesis of stable HgTe nanocrystals with widely size-tunable room temperature emission between wavelengths of 1.2 to 3.7 mum is demonstrated. By the choice of the thiols, applied as stabilizers, we optimized the growth dynamics, the luminescence quantum yields (up to 40%), and a ligand-exchange procedure, required to transfer the nanocrystals from water to nonpolar organic solvents. The latter is greatly improved and facilitated by the use of mercaptoethylamine as initial stabilizer. The possibility to tune the HgTe nanocrystal sizes from 3 to 12 nm and to control their surface functionalities (hydrophobic and hydrophilic) makes them very promising for the development of infrared optical devices, emitting in the wavelength region between the telecommunications and the molecular vibrations.