Comparison of quantum chemistry calculation methods of nucleic acid base-quartets

Nine base-quartets were calculated by six semi-empirical methods and ab initio Hartree-Fork method using STO-3G basis set. The results showed that PM3 method can be use to calculate base quartets, the results of PM3 calculations are close to the ab initio

External-cavity mode-locked quantum-dot laser diodes for low repetition rate, sub-picosecond pulse generation

This paper presents an investigation of the mode-locking performance of a two-section external-cavity mode-locked InGaAs quantum-dot laser diode, focusing on repetition rate, pulse duration and pulse energy. The lowest repetition rate to-date of any passively mode-locked semiconductor laser diode is demonstrated (310 MHz) and a restriction on the pulse energy (at 0.4 pJ) for the shortest pulse durations is identified. Fundamental mode-locking from 310 MHz to 1.1 GHz was investigated, and harmonic mode-locking was achieved up to a repetition rate of 4.4 GHz. Fourier transform limited subpicosecond pulse generation was realized through implementation of an intra-cavity glass etalon, and pulse durations from 930fs to 8.3ps were demonstrated for a repetition rate of 1 GHz. For all investigations, mode-locking with the shortest pulse durations yielded constant pulse energies of ∼0.4 pJ, revealing an independence of the pulse energy on all the mode-locking parameters investigated (cavity configuration, driving conditions, pulse duration, repetition rate, and output power). © 2011 IEEE.

QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

High-efficiency InGaN/GaN quantum well structures on large area silicon substrates

The growth techniques which have enabled the realization of InGaN-based multi-quantum-well (MQW) structures with high internal quantum efficiencies (IQE) on 150mm (6-in.) silicon substrates are reviewed. InGaN/GaN MQWs are deposited onto GaN templates on large-area (111) silicon substrates, using AlGaN strain-mediating interlayers to inhibit thermal-induced cracking and wafer-bowing, and using a SiN x interlayer to reduce threading dislocation densities in the active region of the MQW structure. MQWs with high IQE approaching 60% have been demonstrated. Atomic resolution electron microscopy and EELS analysis have been used to study the nature of the important interface between the Si(111) substrate and the AlN nucleation layer. We demonstrate an amorphous SiN x interlayer at the interface about 2nm wide, which does not, however, prevent good epitaxy of the AlN on the Si(111) substrate. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.