Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array: Analysis of antiferromagnetic state of trans-polyacetylene

An improved unrestricted Hartree–Fock (UHF) crystal orbital method for infinite one-dimensional systems having antiferromagnetic spin array is presented. This variational version of the UHF method is composed of two steps of self-consistent-field (SCF) calculations. The second SCF equation is to be solved using the canonical transformation between specific crystal orbitals around the Fermi level of the first conventional SCF solution. The energy gain and the forbidden band gap (correlation gap) associated with the hypothetical antiferromagnetic state of trans-polyacetylene are examined as an example. © 1993 John Wiley & Sons, Inc.     

The surface of TiO2 gate of 2DEG-FET in contact with electrolytes for bio sensing use

In order to apply two-dimensional electron-gas-field-effect-transistors (2DEG-FETs) for cell-viability sensors, we investigated the chemical/electrical properties of TiO₂ thin films (13-17 nm) prepared with the sol-gel technique on the gate surface of AlGaAs/GaAs 2DEG-FETs. Photochemical/electrochemical reactions on GaAs surface in electrolytes, which induce the degradation of 2DEG-FET performance, are effectively suppressed by introducing a TiO₂ thin film on the gate area of 2DEG-FETs. Compared to conventional ion-selective FETs (ISFETs), the TiO₂/2DEG-FETs in this study exhibit a high sensitivity (410 mV/mM) for H₂O₂ detection. TiO₂ surfaces show better biocompatibility than GaAs surfaces as demonstrated by direct cell culture on these surfaces.     

Structure of an anthocyanin-anthocyanin dimer molecule in anthocyanin-producing cells of a carrot suspension culture

A novel anthocyanin, an anthocyanin-anthocyanin dimer, was isolated from the cells of an anthocyanin-producing carrot cell-line culture, and its structure was elucidated using spectroscopic methods. It consists of two molecules of the anthocyanin, cyanidin 3-[xylosyl-(sinapoyl-glucosyl)-galactoside], with a CH-CH₃ linkage at the 8-8 position. This is the first report of the identification and isolation of an anthocyanin-anthocyanin dimer with a CH-CH₃ linkage from intact plant cells.     

O-Cubed Modeling and Simulator for Computational Organization Design

This paper discusses the development of O-cubed (operational organization oriented) modeling and a simulator for computational organization design. O-cubed modeling is used to describe an organization model in terms of models of coordination structures, tasks, and agents. The model of a coordination structure can represent not only task decomposition and allocation, but also choices between hierarchical management and autonomous management. The model of a task can represent the workflow within an organization. Using the O-cubed simulator, we can easily describe the models for coordination structure, tasks and agents, so that agents can make decisions concerning task processing and choose coordination structures effectively. In order to show applicability of the modeling and simulator, we describe an O-Cubed model of cooperation in a kitchen of a restaurant. The cooperation is good example to explain organization design, because it contains balanced elements of coordination structures, tasks, and agents. The example show that the organization models described by O-cubed modeling and the simulator are promising models for designing organizations.     

Nanogel‐Templated Mineralization: Polymer‐Calcium Phosphate Hybrid Nanomaterials

Summary: We report novel organic‐inorganic hybrid nanomaterials that consist of polymer hydrogel nanoparticles (nanogels) and calcium phosphate. Hybrid nanoparticles that measure ca. 40 nm are synthesized from a dilute solution of hydroxyapatite using nanogels as templates for calcium phosphate mineralization. These nanoparticles show a narrow size distribution and high colloidal stability. Nanogel‐adsorbed liposomes act as templates for hierarchical hybrid nanostructures. These nanohybrids can potentially be used as biocompatible drug carriers with controlled‐release properties.

TEM images of calcium phosphate nanoparticles formed in the presence of CHP nanogels (0.5 mg · mL⁻¹) (left) and nanogel‐liposomes (CHP 0.05 mg · mL⁻¹, DPPC 0.08 mg · mL⁻¹)(right).     

Conjugated ketonic fatty acids from Pleurocybella porrigens

Three novel conjugated long-chain fatty acids (1-3) were obtained from aqueous methanol extracts of Pleurocybella porrigens together with nine known constituents including (8E,10E)-7,12-dioxo-8,10-octadecadienoic acid (ostopanic acid) (4). The structures of the new fatty acids were characterized as (14RS)-(10E,12E)-14-hydroxy-9-oxo-10,12-octadecadienoic acid (1), (12RS)-(8E,10E)-12-hydroxy-7-oxo-8,10-octadecadienoic acid (2), and (10E,12E)-9,14-dioxo-10,12-octadecadienoic acid (3) by spectroscopic methods.     

Participation of multioxidants in the pH dependence of the reactivity of ferrate(VI)

Alcohol oxidation by ferrate (FeO(4)(2)(-)) in water is investigated from B3LYP density functional theory calculations in the framework of polarizable continuum model. The oxidizing power of three species, nonprotonated, monoprotonated, and diprotonated ferrates, was evaluated. The LUMO energy levels of nonprotonated and monoprotonated ferrates are greatly reduced by solvent effects, and as a result the oxidizing power of these two species is increased enough to effectively mediate a hydrogen-atom abstraction from the C-H and O-H bonds of methanol. The oxidizing power of these oxidants increases in the order nonprotonated ferrate < monoprotonated ferrate < diprotonated ferrate. The reaction pathway is initiated by C-H bond activation, followed by the formation of a hydroxymethyl radical intermediate or an organometallic intermediate with an Fe-C bond. Kinetic aspects of this reaction are analyzed from calculated energy profiles and experimentally known pK(a) values. The pH dependence of this reaction in water is explained well in terms of a multioxidant scheme.     

GaN:ZnO solid solution as a photocatalyst for visible-light-driven overall water splitting

Photocatalytic overall water splitting has been studied extensively from the viewpoint of solar energy conversion. Despite numerous attempts, none have yielded satisfactory results for the development of photocatalysts, which work under visible light irradiation to efficiently utilize solar energy. We report here the first example of visible-light-driven overall water splitting on a novel oxynitride photocatalyst, a solid solution of GaN and ZnO with a band gap of 2.58-2.76 eV, modified with RuO2 nanoparticles. In contrast to the conventional non-oxide photocatalysts, such as CdS, the solid solution is stable during the overall water splitting reaction. This is the first example of achieving overall water splitting by a photocatalyst with a band gap in the visible light region, which opens the possibility of new non-oxide-type photocatalysts for energy conversion.