Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.

Self-healing amino acid-bearing acrylamides/-butyl acrylate copolymers multiple noncovalent bonds.

Four amino acid-bearing acrylamides, -acryloyl-l-threonine (AThrOH), -acryloyl-l-glutamic acid (AGluOH), -acryloyl-l-phenylalanine (APheOH), and -acryloyl-l, l-diphenylalanine (APhePheOH), were selected for copolymerization with -butyl acrylate (BA) to develop amino acid-based self-healable copolymers. A series of copolymers comprising amino acid-bearing acrylamides and BA with tunable comonomer compositions and molecular weights were synthesized by free radical and reversible addition-fragmentation chain-transfer copolymerization. Self-healing and mechanical properties originated from the noncovalent bonds between the carboxyl, hydroxyl, and amide groups, and π-π stacking interactions among the amino acid residues in the side chains were evaluated.

A data-driven sequencer that unveils latent "codons" in synthetic copolymers.

The recent emergence of sequence engineering in synthetic copolymers has been innovating polymer materials, where short sequences, hereinafter called "codons" using an analogy from nucleotide triads, play key roles in expressing functions. However, the codon compositions cannot be experimentally determined owing to the lack of efficient sequencing methods, hindering the integration of experiments and theories. Herein, we propose a polymer sequencer based on mass spectrometry of pyrolyzed oligomeric fragments.

Tuning oxygen-containing functional groups of graphene for supercapacitors with high stability.

To investigate the relationship between the oxygen-containing functional groups of graphene and the stability of supercapacitors, reduced graphene oxide (rGO) containing different oxygenic functional groups was prepared by varying the reduction time of GO using hydrazine as the reducing agent. TEM, XRD, Raman, and XPS characterizations revealed that, as the reduction time increased, the sp structure in the rGO sheet was restored and the obtained rGO had good crystallinity accompanied by removal of the oxygenic functional groups. The analysis of the content of the different functional groups also suggested that the reduction rate of the oxygenic functional group was C-O > C[double bond, length as m-dash]O > O-C[double bond, length as m-dash]O.

Fullerene C/porphyrin hybrid nanoarchitectures: single-cocrystal nanoribbons with ambipolar charge transport properties.

In recent years, supramolecular cocrystals containing organic donors and acceptors have been explored as active components in organic field-effect transistors (FETs). Herein, we report the synthesis of novel single-cocrystal nanoribbons with ambipolar charge transport characteristics from C and 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)porphyrin (3,5-TPP) in a 3 : 2 ratio. The C/3,5-TPP nanoribbons exhibited a new strong absorption band in the near-infrared region, indicating the presence of charge-transfer interactions between C and 3,5-TPP in the cocrystals.

Effect of porous structural properties on lithium-ion and sodium-ion storage: illustrated by the example of a micro-mesoporous graphene (MoS) anode.

In this work, we synthesized micro-mesoporous graphene (MoS) with different compositional ratios co-reduction of graphite oxide and exfoliated MoS platelets. We systematically studied the performance of the micro-mesoporous graphene (MoS) as anodes in lithium-ion batteries and sodium-ion batteries. The results show that the specific surface areas of the composites decrease with introducing MoS.

Organic and inorganic mixed phase modification of a silver surface for functionalization with biomolecules and stabilization of electromotive force.

A solid-state potentiometric biosensor based on the organic and inorganic mixed phase modification of a silver surface is proposed. Stabilization of the electromotive force and functionalization with biomolecules on the sensing surface were simultaneously achieved using silver chloride chemically deposited with 1,3-diaminopropanetetraacetic acid ferric ammonium salt monohydrate and a self-assembled monolayer with oligonucleotide probes, respectively. The formation of silver chloride and adsorption of alkanethiol on the silver surface were confirmed with X-ray photoelectron spectroscopy.

Facile preparation of flexible binder-free graphene electrodes for high-performance supercapacitors.

A facile two-step strategy to prepare flexible graphene electrodes has been developed for supercapacitors using thermal reduction of graphene oxide (GO) and thermally reduced graphene oxide (TRGO) composite films. The tunable porous structure of the GO/TRGO film provided channels to release the high pressure generated by CO gas. The graphene electrode obtained from reduced-GO/TRGO (1 : 1 in mass ratio) film showed great flexibility and high film density (0.

The uptake mechanism of palladium ions into Prussian-blue nanoparticles in a nitric acid solution toward application for the recycling of precious metals from electronic and nuclear wastes.

We have investigated the uptake mechanism of palladium (Pd: one of the most important elements in industry used as a catalyst) ions into Prussian-blue nanoparticles (PBNPs) in a nitric acid solution high-resolution electron transmission microscopy, inductively coupled plasma atomic emission spectroscopy, powder X-ray diffraction, and ultraviolet-visible-near infrared spectroscopy in combination with first principles calculations. Comparison of the structural and electronic properties of PBNPs between before and after a 24 h sorption test reveals that the Pd ions incorporated into PBNPs by the substitution of Fe ions of the PB framework while maintaining the crystal structure, and the substitution efficiency is estimated to be 87% per PB unit cell. This implies that 0.

Circularly polarised luminescence from planar-chiral Phanephos/Tb(iii)(hfa) hybrid luminophores.

Planar-chiral Phanephos, containing the coordinatable P(iii), formed P(iii)/Tb(iii)(hfa) hybrid luminophores that successfully emitted characteristic circularly polarised luminescence (CPL) due to D→F transitions in solution. On the other hand, BINAP, containing P(iii)[double bond, length as m-dash]O as axially chiral ligand, exhibited no detectable CPL with Tb(iii)(hfa).

Intermediate band solar cell materials through the doping of group-VA elements (N, P, As and Sb) in CuZnSiSe.

The electronic structure and optical properties of group-VA (N, P, As, and Sb)-doped CuZnSiSe alloys have been studied using a hybrid functional through density functional theory calculations. The minor lattice distortion and small formation energy indicate that synthesis of these alloys is highly possible in experiment. For each doped alloy, an isolated and partially filled intermediate band (IB) appears in its band structure.

Committee machine that votes for similarity between materials.

A method has been developed to measure the similarity between materials, focusing on specific physical properties. The information obtained can be utilized to understand the underlying mechanisms and support the prediction of the physical properties of materials. The method consists of three steps: variable evaluation based on nonlinear regression, regression-based clustering, and similarity measurement with a committee machine constructed from the clustering results.

High aspect ratio AFM Probe processing by helium-ion-beam induced deposition.

A Scanning Helium Ion Microscope (SHIM) is a high resolution surface observation instrument similar to a Scanning Electron Microscope (SEM) since both instruments employ finely focused particle beams of ions or electrons [1]. The apparent difference is that SHIMs can be used not only for a sub-nanometer scale resolution microscopic research, but also for the applications of very fine fabrication and direct lithography of surfaces at the nanoscale dimensions. On the other hand, atomic force microscope (AFM) is another type of high resolution microscopy which can measure a three-dimensional surface morphology by tracing a fine probe with a sharp tip apex on a specimen's surface.

Nanoscale synthesis and characterization of graphene-based objects.

Graphene-based nano-objects such as nanotrenches, nanowires, nanobelts and nanoscale superstructures have been grown by surface segregation and precipitation on carbon-doped mono- and polycrystalline nickel substrates in ultrahigh vacuum. The dominant morphologies of the nano-objects were nanowire and nanosheet. Nucleation of graphene sheets occurred at surface defects such as step edges and resulted in the directional growth of nanowires.