Unconventional pairing originating from the disconnected Fermi surfaces of superconducting LaFeAsO1-xFx

For a newly discovered iron-based high T_{c} superconductor LaFeAsO1-xFx, we have constructed a minimal model, where inclusion of all five Fe d bands is found to be necessary. The random-phase approximation is applied to the model to investigate the origin of superconductivity. We conclude that the multiple spin-fluctuation modes arising from the nesting across the disconnected Fermi surfaces realize an extended s-wave pairing, while d-wave pairing can also be another candidate.     

Transition-metal catalyzed silylmetalation of allenes

Addition of PhMe₂SiMgMe, (PhMe₂Si)₂Zn, or PhMe₂SiAlEt₂ to allenes proceeds in the presence of various transition-metal catalysts. Whereas copper catalyzed silylmagnesation of 1,2-cyclononadiene gives 1-dimethyl-phenylsilyl-1-cyclononene exclusively, palladium catalyzed silylalumination affords 3-dimethylphenylsilyl-1-cyclononene preferentially with high degrees of regioselectivity.     

Unified origin for the 3D magnetism and superconductivity in NaxCoO2

We analyze the origin of the three-dimensional (3D) magnetism observed in nonhydrated Na-rich Na(x)CoO2 within an itinerant spin picture using a 3D Hubbard model. The origin is identified as the 3D nesting between the inner and outer portions of the Fermi surface, which arise due to the local minimum structure of the a(1g) band at the Gamma-A line. The calculated spin wave dispersion strikingly resembles the neutron scattering result. We argue that this 3D magnetism and the spin fluctuations responsible for superconductivity in the hydrated systems share essentially the same origin.     

Growth kinetics of CdSe nanoparticles synthesized in reverse micelles using bis(trimethylsilyl) selenium precursor

We first focus on the kinetics of nanoparticle growth in a microemulsion synthesis of CdSe semiconductor nanocrystals. The process consists of a fast initial stage of typical time constant of the order of 10³ s followed by a slow stage of time constant of the order of 10⁴s. Growth proceeds similarly to that described for the hot-matrix synthesis of CdSe, underlining the generality of the two-stage growth mechanism, irrespective of the matrix type and synthesis conditions. However, the time constant of each stage in the microemulsion synthesis is much larger than in the hot-matrix one. Also, the ratio between the fast and slow time constant is appreciably bigger. We also prove that larger size reverse micelles, obtained by increasing the water:surfactant ratio, generally lead to larger CdSe nanoparticles. Bis(trimethylsilyl) selenium is the crucial precursor for the CdSe nanoparticle synthesis. An intermediate stage of the chemical reaction limiting the bis(trimethylsilyl) selenium production is described theoretically.      

Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace

We proposed a modified procedure of the direct inversion in the iterative subspace (DIIS) method to accelerate convergence in the integral equation theory of liquids. We update the DIIS basis vectors at each iterative step by using the approximate residual obtained in the DIIS extrapolation. The procedure is tested by solving the 3-dimensional (3-D) generalization of the reference interaction site model equation together with the hypernetted chain closure, as well as their 1-D version. We calculated the 3-D site distribution of water, represented by the simple point charge model, around one water molecule considered as a central particle. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 928–936, 1999     

Photochemically-induced refractive index and fluoresence patterning on polymer films

The molecular design for large photo-induced refractive index changes in transparent visible light region was proposed and realized with norbornadiene polymers and poly(vinyl cinnamate). The patterning of pure refractive-index contract on their transparent films was made with near-field scanning optical microscopy (NSOM). Reversible fluorescence patterning on polymer films is also presented by using controlled energy transfer from a fluorescent pyromethene to a photochromic diarylethene.     

Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian

Employing separate cluster ansatz in time-independent and time-dependent wave-operators, coupled-cluster (CC) response theory is generalized to multireference (MR) expansion spaces. For state energies, this corresponds to the MR secular problem with an arbitrary similarity-transformed effective Hamiltonian, H˜=Ω⁻¹ HΩ. The effective Hamiltonian can be generated via size-extensive CC methods. Thus the states in MR linear response theory (MRLRT) maintain the usual CC core-extensive properties. We have used the Gelfand unitary group basis of the spin-adapted configurations to construct the matrix of H˜ in the MR excitation space. As a preliminary application, the CC singles and doubles effective Hamiltonian is applied to excitation and photoionization energies of the CH⁺ and N₂ molecules, and is compared with experimental results and results from other numerical procedures including conventional CC linear response theory (CC-LRT), MR and full configuration interaction (MRCI and FCI) methods. The numerical results indicate that MRLRT reproduces valence and external excited states quantitatively, combining the best features of CC-LRT and MRCI. Received: 2 July 1998 / Accepted: 28 August 1998 / Published online: 11 November 1998     

Design and synthesis of biologically active carbaglycosylamines: From glycosidase inhibitors to pharmacological chaperones

For over 50 years, our group has been involved in synthetic studies on biologically active cyclitols including carbasugars. Among a variety of compounds synthesized, this review focuses on carbaglycosylamine glycosidase inhibitors, highlighting the following: (1) the naturally occurring N-linked carbaoligosaccharide α-amylase inhibitor acarbose and related compounds; (2) the novel synthetic β-glycosidase inhibitors, 1′-epi-acarviosin and its 6-hydroxy analogue as well as β-valienaminylceramide and its 4′-epimer; (3) the discovery of the β-glycosidase inhibitors with chaperone activity, N-octyl-β-valienamine (NOV) and its 4-epimer (NOEV); and (4) the recent development of the potential pharmacological chaperone N-alkyl-conduramine F-4 derivatives.