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We propose a model of hard X-ray flares in protostars observed by ASCA satellite. Assuming that the dipole magnetic field of the protostar threads the protostellar disk, we carried out 2.5-dimensional magnetohydrodynamic (MHD) simulations of the disk-star interaction. The closed magnetic loops connecting the central star and the disk are twisted by the(More)
A highly selective and sensitive near-IR optical sensor, benzoselenadiazole based diarylamine (TBS-HN), for fluoride (F(-)) has been designed and synthesized. TBS-HN also shows turn-on ratiometric fluorescence signaling in the presence of F(-) by inhibiting the excited state intramolecular proton transfer (ESIPT) processes.
We present the N-doping induced atomic-scale structural deformation in N-doped carbon nanotubes by using density functional theory calculations. For substitutional N-doped nanotube clusters, the N dopant with an excess electron lone pair exhibits the high negative charge, and the homogeneously distributed dopants enlarge the tube diameter in both zigzag and(More)
We present the results of 2.5-dimensional resistive magnetohydrodynamic (MHD) simulations of the magnetic interaction between a weakly magnetized neutron star and its accretion disk. General relativistic effects are simulated by using the pseudo-Newtonian potential. We find that well-collimated jets traveling along the rotation axis of the disk are formed(More)
The atomistic nucleation sites of Pt nanoparticles (Pt NPs) on N-doped carbon nanotubes (N-CNTs) were investigated using C and N K-edge and Pt L3-edge X-ray absorption near-edge structure (XANES)/extended X-ray absorption fine structure (EXAFS) spectroscopy. Transmission electron microscopy and XANES/EXAFS results revealed that the self-organized Pt NPs on(More)
To assess the accuracy of density functional theory (DFT) methods in describing hydrogen bonding in condensed phases, we benchmarked their performance in describing phase transitions among different phases of ice. We performed DFT calculations of ice for phases Ih, II, III, VI and VII using BLYP, PW91, PBE, PBE-D, PBEsol, B3LYP, PBE0, and PBE0-D, and(More)
This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and(More)
With a deformed object of a rigid rod inside, the local dislocations may be tracked relatively easily with respect to the internal rigid rod. We apply this concept on protein folding-unfolding to track the internal structural changes of an unfolded protein in solution. Proposed here is a protein internal coordination based on the major axis X of an(More)
In this paper we shall show how to calculate the single vibronic-level electron-transfer rate constant, which will be compared with the thermal averaged one. To apply the theoretical results to the dye-sensitized solar cells, we use a simple model to describe how we model the final state of the electron-transfer process. Numerical calculations will be(More)
The conservation of chiral symmetry has been used as a fundamental rule to determine polymer packing conformations in racemic systems. We have illustrated, through the interplay of polarization terahertz (THz) spectroscopy and solid-state density functional theory, that the chiral symmetry is not conserved in a poly(lactic acid) stereocomplex (scPLA)(More)