Optimising reaction conditions in flasks for performances in organic light-emitting devices.

A method for correlating reaction conditions with device performance was developed by combining Design-of-Experiments and machine-learning strategies in multistep device fabrication processes. This method allowed the "from-flask-to-device" optimisation of a macrocyclisation reaction yielding a mixture of methylated []cyclo--phenylenes, and a crude raw material was directly applied to the fabrication of Ir-doped organic light-emitting devices spin-coating. The method succeeded in eliminating energy-consuming and waste-producing separation and purification steps during device fabrication.

Conformational Flexibility of D1-Glu189: A Crucial Determinant in Substrate Water Selection, Positioning, and Stabilization within the Oxygen-Evolving Complex of Photosystem II.

Photosynthetic water oxidation is a vital process responsible for producing dioxygen and supplying the energy necessary to sustain life on Earth. This fundamental reaction is catalyzed by the oxygen-evolving complex (OEC) of photosystem II, which houses the MnCaO cluster as its catalytic core. In this study, we specifically focus on the D1-Glu189 amino acid residue, which serves as a direct ligand to the MnCaO cluster.

Association of walking and activities of daily living with muscle thickness of the trunk and lower extremity muscles in children with down syndrome.

Purpose: We examined the association of walking and activities of daily living(ADL) with trunk and lower extremity muscle thickness in children with Down syndrome (DS).

Methods: 27 children with DS participated in this study. Walking was assessed using measurements of the maximal walking speed and step length, while ADL was assessed using the Pediatric Evaluation of DisabilityInventory (PEDI).

Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions.

Basic concepts and theoretical foundations of broken symmetry (BS) and post BS methods for strongly correlated electron systems (SCES) such as electron-transfer (ET) diradical, multi-center polyradicals with spin frustration are described systematically to elucidate structures, bonding and reactivity of the high-valent transition metal oxo bonds in metalloenzymes: photosystem II (PSII) and cytochrome c oxidase (CcO). BS hybrid DFT (HDFT) and DLPNO coupled-cluster (CC) SD(T) computations are performed to elucidate electronic and spin states of CaMnO cluster in the key step for oxygen evolution, namely S [S with Mn(IV) = O + Tyr161-O radical] state of PSII and P [Fe(IV) = O + HO-Cu(II) + Tyr161-O radical] step for oxygen reduction in CcO. The cycle of water oxidation catalyzed by the CaMnO cluster in PSII and the cycle of oxygen reduction catalyzed by the Cu-Fe-Fe-Cu cluster in CcO are examined on the theoretical grounds, elucidating similar concerted and/or stepwise proton transfer coupled electron transfer (PT-ET) processes for the four-electron oxidation in PSII and four-electron reduction in CcO.

Nonlinear edge transport in a quantum Hall system.

Nonlinear transport phenomena in condensed matter reflect the geometric nature, quantum coherence, and many-body correlation of electronic states. Electric currents in solids are classified into (i) ohmic current, (ii) supercurrent, and (iii) geometric or topological current. While the nonlinear current-voltage (-) characteristics of the former two categories have been extensive research topics recently, those of the last category remains unexplored.

Third-order nonlinear Hall effect in a quantum Hall system.

In two-dimensional systems, perpendicular magnetic fields can induce a bulk band gap and chiral edge states, which gives rise to the quantum Hall effect. The quantum Hall effect is characterized by zero longitudinal resistance (R) and Hall resistance (R) plateaus quantized to h/(υe) in the linear response regime, where υ is the Landau level filling factor, e is the elementary charge and h is Planck's constant. Here we explore the nonlinear response of monolayer graphene when tuned to a quantum Hall state.

Introduction of peripheral nitrogen atoms to cyclo--phenylenes.

Cyclo--phenylenes doped with nitrogen atoms at the periphery were designed and synthesized. The syntheses of the macrocyclic structures were achieved with one-pot Suzuki-Miyaura coupling to arrange phenylene rings and pyridinylene rings in an alternating fashion. Analyses with UV-vis spectroscopy showed changes in the photophysical properties with nitrogen doping, and X-ray crystallographic analyses experimentally revealed the presence of biased charges on the peripheral nitrogen atoms.

Exfoliatable Layered 2D Honeycomb Crystals of Host-guest Complexes Networked by CH-π Hydrogen Bonds.

Studies of graphene show that robust chemical bonds such as covalent bonds with trigonal-planar atoms afford layered atomic 2D crystals possessing unique properties. Although layered molecular crystals are of interest to diversify elements and structures of 2D materials, the structural diversity of molecules as well as weak intermolecular interactions inevitably makes the design to be one-off and individual. We herein report a versatile method to assemble layered molecular crystals.

Bayesian Inference for Model Analyses of Supramolecular Complexes: A Case Study with Nanocarbon Hosts.

A 126 π-electron nanobowl molecule, phenine tridehydrosumanene, was synthesized in 12 steps through the development of a polygon cyclization strategy that assembled the polygonal precursors by Ni-mediated macrocyclization. The bowl-shaped structure accommodated C as a guest at the concave site, and the ball-in-bowl structure was determined by X-ray crystallography. The host-guest equilibrium in solution was studied with titration experiments using isothermal calorimetry, which provided an interesting test case for studying the host-guest stoichiometry.

Ligand- and metal-exchange reactions of robust nickel complexes with pentagonal bipyramidal structures.

The coordination chemistries of transition metal complexes with pentagonal bipyramidal geometries were investigated, and the highly stable nature of a cyclic pentapyridyl ligand was disclosed. A NiCl complex with the pentapyridyl ligand was found to be stable toward water and acidic conditions. The stable complex underwent ligand-exchange reactions with nucleophilic reagents, and a series of pentagonal bipyramidal complexes with different apical ligands was prepared.

Stoichiometry validation of supramolecular complexes with a hydrocarbon cage host by van 't Hoff analyses.

Defining chemical processes with equations is the first important step in characterizing equilibria for the assembly of supramolecular complexes, and the stoichiometry of the assembled components must be defined to generate the equation. Recently, this subject has attracted renewed interest, and statistical and/or information-theoretic measures were introduced to examine the validities of the equilibrium models used during curve fitting analyses of titration. The present study shows that these measures may not always be appropriate for credibility examinations and that further reformation of the protocols used to determine the overall stoichiometry is necessary.

Theoretical elucidation of the structure, bonding, and reactivity of the CaMnO clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O-O bond formation.

This paper reviews our historical developments of broken-symmetry (BS) and beyond BS methods that are applicable for theoretical investigations of metalloenzymes such as OEC in PSII. The BS hybrid DFT (HDFT) calculations starting from high-resolution (HR) XRD structure in the most stable S state have been performed to elucidate structure and bonding of whole possible intermediates of the CaMnO cluster (1) in the S (i = 0 ~ 4) states of the Kok cycle. The large-scale HDFT/MM computations starting from HR XRD have been performed to elucidate biomolecular system structures which are crucial for examination of possible water inlet and proton release pathways for water oxidation in OEC of PSII.

Glancing at the birth of a galaxy of scientists from Rikō Majima.

Rikō Majima published seven papers in this journal, and seeing these papers and their surrounding contexts allows us to glance at the birth of a galaxy of scientists.

At the dawn of novel aromatics: "On the Synthesis of Hinokitiol" by Tetsuo Nozoe et al.

A paper titled "On the Synthesis of Hinokitiol" appeared in this journal in 1950 and marked the beginning of a new research field of novel aromatics.

Bone scan index (BSI) scoring by using bone scintigraphy and circulating tumor cells (CTCs): predictive factors for enzalutamide effectiveness in patients with castration-resistant prostate cancer and bone metastases.

Reports of Bone Scan Index (BSI) calculations as imaging biomarkers to predict survival in patients with metastatic castration-resistant prostate cancer (mCRPC) have been mainly from retrospective studies. To evaluate the effectiveness of enzalutamide (ENZ) in Japanese patients with mCRPC and bone metastases using BSI (bone scintigraphy) and circulating tumor cell (CTC) analysis. Prospective, single-arm study at Juntendo University affiliated hospitals, Japan.

Efficacy and safety of pemafibrate in patients with hypertriglyceridemia in clinical settings: A retrospective study.

Background And Aims: Recently, pemafibrate, a selective PPARα modulator, has been developed as a treatment for hypertriglyceridemia and has attracted much attention. The aims of this study were to evaluate the efficacy and safety of pemafibrate in hypertriglyceridemia patients under clinical settings.

Methods And Results: We evaluated changes in lipid profiles and various parameters before and after 24-week pemafibrate administration in patients with hypertriglyceridemia who had not previously taken fibrate medications.

Phase II study of biweekly cetuximab plus mFOLFOX6 or mFOLFIRI as second-line treatment for metastatic colorectal cancer and exploratory analysis of associations between DNA methylation status and the efficacy of the anti-EGFR antibody: T-CORE1201.

Background: Little is known about the biweekly combined use of cetuximab and chemotherapy as second-line treatment of metastatic colorectal cancer (mCRC). Recently, DNA methylation status has been reported to be a new possible predictor of the efficacy from the anti-epidermal growth factor receptor (EGFR) antibody treatment. The purpose of this study was to examine the efficacy and safety of biweekly cetuximab plus mFOLFOX6 or mFOLFIRI as a second-line treatment for exon 2 wild-type mCRC.

Real-world data on the efficacy and safety of immune-checkpoint inhibitors in elderly patients with non-small cell lung cancer.

Purpose: Immune-checkpoint inhibitors (ICIs) are effective against advanced non-small cell lung cancer (NSCLC). However, whether the efficacy and safety of ICI treatment in elderly patients are similar to those in younger patients is unclear. This study was designed to address this question.

Association of activities of daily living and cognitive function with thickness of the upper extremity muscles in children and adults with cerebral palsy.

Purpose: We examined the association of activities of daily living (ADL) and cognitive function with the upper extremity muscle thickness and upper extremity range of motion (ROM) and spasticity in children and adults with cerebral palsy (CP).

Methods: The subjects were 20 children and adults with CP. The ADL performed using the upper extremities and cognitive function were assessed using the self-care domain of the Pediatric Evaluation of Disability Inventory (PEDI) and the full-scale intelligence quotient (FSIQ) of the Wechsler Intelligence Scale for Children, fourth edition (WISC-IV), respectively.

Concise Synthesis of Molecular Hyperboloids by Oligomeric Macrocyclization of Octagonal Molecules.

Molecular hyperboloids were designed and synthesized. The synthesis was achieved by development of oligomeric macrocyclization of an octagonal molecule with a saddle shape. The saddle-shaped molecule, that is, [8]cyclo-meta-phenylene ([8]CMP), was decorated with two linkers for the oligomeric macrocyclization and was synthetically assembled by Ni-mediated Yamamoto coupling.