Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2.

Organic semiconductors have many desirable properties including improved manufacturing and flexible mechanical properties. Due to the vastness of chemical space, it is essential to efficiently explore chemical space when designing new materials, including through the use of generative techniques. New generative machine learning methods for molecular design continue to be published in the literature at a significant rate but successfully adapting methods to new chemistry and problem domains remains difficult.

Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.

Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications in printed electronics. To discover new molecules in the heteroacene family that might show improved hole mobility, three design methods were applied. Machine learning (ML) models were generated based on previously calculated hole reorganization energies of a quarter million examples of heteroacenes, where the energies were calculated by applying density functional theory (DFT) and a massive cloud computing environment.

Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials.

Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications such as printed electronics, organic solar cells, and image sensors. In order to discover new molecules that might show improved charge mobility, combined density functional theory (DFT) and molecular dynamics (MD) calculations were performed, guided by predictions from machine learning (ML). A ML model was constructed based on 32 values of theoretically calculated hole mobilities for thiophene derivatives, benzodifuran derivatives, a carbazole derivative and a perylene diimide derivative with the maximum value of 10 cm/(V s).

Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment.

Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications in printed electronics. To discover new molecules in the heteroacene family that might show improved charge mobility, a massive theoretical screen of hole conducting properties of molecules was performed by using a cloud-computing environment. Over 7 000 000 structures of fused furans, thiophenes and selenophenes were generated and 250 000 structures were randomly selected to perform density functional theory (DFT) calculations of hole reorganization energies.

Reciprocal expression of Slug and Snail in human oral cancer cells.

Snail, also called Snai1, is a key regulator of EMT. Snail plays crucial roles in cancer progression, including resistance to anti-tumor drugs and invasion by various cancer cells. Slug, also known as Snai2, is also involved in the aggravation of certain tumors.

High electromechanical strain and enhanced temperature characteristics in lead-free (Na,Bi)TiO-BaTiO thin films on Si substrates.

Here, we demonstrate the high electromechanical strain and enhanced temperature characteristics in the c-axis-oriented lead-free (Na,Bi)TiO-BaTiO (NBT-BT) polycrystalline thin film prepared on Si substrates by rf magnetron sputtering. The effective transverse piezoelectric coefficient, e, estimated from the electromechanical strain measured under high electric field, reaches a high level of -12.5 C/m, and is comparable to those of conventional Pb(Zr,Ti)O films.

Conductivity Modulation of Gold Thin Film at Room Temperature via All-Solid-State Electric-Double-Layer Gating Accelerated by Nonlinear Ionic Transport.

We demonstrated the field-effect conductivity modulation of a gold thin film by all-solid-state electric-double-layer (EDL) gating at room temperature using an epitaxially grown oxide fast lithium conductor, LaLiTiO (LLT), as a solid electrolyte. The linearly increasing gold conductivity with increasing gate bias demonstrates that the conductivity modulation is indeed due to carrier injection by EDL gating. The response time becomes exponentially faster with increasing gate bias, a result of the onset of nonlinear ionic transportation.

Preparation and in vitro cytocompatibility of chitosan-siloxane hybrid hydrogels.

Injectable systems can be used in minimally invasive surgical applications. Although chitosan-glycerophosphate hydrogel systems are biodegradable and biocompatible, the long periods of time required for their effective gelation have severely limited their clinical application. The challenges currently facing researchers in this field are therefore focused on shortening the gelation time and biocompatibility of these materials to develop hydrogels suitable for clinical application.

Photoinduced underwater superoleophobicity of TiO2 thin films.

The photoinduced wettabilities of water, n-hexadecane, dodecane, and n-heptane on a flat TiO2 surface prepared by a sol-gel method-based coating were investigated. An amphiphilic surface produced by UV irradiation exhibited underwater superoleophobicity with an extremely high static oil contact angle (CA) of over 160°. The TiO2 surface almost completely repelled the oil droplet in water.

Heterogeneous structure and in vitro degradation behavior of wet-chemically derived nanocrystalline silicon-containing hydroxyapatite particles.

Nanocrystalline hydroxyapatite (HAp) and silicon-containing hydroxyapatite (SiHAp) particles were synthesized by a wet-chemical procedure and their heterogeneous structures involving a disordered phase were analyzed in detail by X-ray diffractometry (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FTIR) spectroscopy and solid-state magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. The effects of heterogeneous structure on in vitro biodegradability and the biologically active Ca(II)- and Si(IV)-releasing property of SiHAp particles were discussed. The (29)Si NMR analysis revealed that the Si(IV) was incorporated in the HAp lattice in the form of Q(0)(SiO(4)(4-)orHSiO(4)(3-)) species, accompanied by the formation of condensed silicate units outside the HAp lattice structure, where the fraction and amount of Q(0) species in the HAp lattice depends on the Si content.

Analysis of two gene clusters involved in 2,4,6-trichlorophenol degradation by Ralstonia pickettii DTP0602.

Ralstonia pickettii DTP0602 utilizes 2,4,6-trichlorophenol (2,4,6-TCP) as sole source of carbon and energy. We have characterized hadABC which is involved in the degradation of 2,4,6-TCP. To identify the other genes involved in 2,4,6-TCP degradation, the DNA sequence around hadABC was determined.

Preparation of nanometer-scale rod array of hydroxyapatite crystal.

Fabrication of nano- or micro-structured scaffolds to mimic structural and three-dimensional details of natural bone or teeth has been the subject of much interest, and this study proposes a new strategy for self-assembling one-dimensional hydroxyapatite (HAp) nanorods into organized superstructures. A nanometer-scale rod array of HAp having preferred orientation to the c-axis was successfully prepared simply by soaking calcium-containing silicate glass substrates in Na(2)HPO(4) aqueous solution at 80 degrees C for various periods. Those HAp rods grew perpendicularly to the glass surface, and the crystallites covered the glass surface uniformly, resulting in a "dental enamel-like" rod array structure consisting of "pine-leaf-like" structure units.

Selective protein adsorption property and characterization of nano-crystalline zinc-containing hydroxyapatite.

Nano-crystalline Zn-containing hydroxyapatite (ZnHAp) was prepared by the wet-chemical method and the selective adsorption of essential proteins was examined, taking bovine serum albumin (BSA) and pathogenic protein such as beta(2)-microglobulin (beta(2)-MG) as model proteins. Transmission electron microscopy observation and X-ray diffraction analysis indicated that the increase of Zn content led to smaller crystallites and their specific surface area of ZnHAps increased with increasing Zn content, accordingly. Furthermore, the amounts of BSA adsorption on ZnHAp particles decreased with increasing Zn content in spite of the increase in the specific surface area.

Sarcomas of the oral and maxillofacial region: a review of 32 cases in 25 years.

Thirty-two cases of sarcomas involving the oral and maxillofacial region over a period of 25 years were reviewed. The age range was from 5 months to 77 years with a mean age of 42. The male to female ratio was 3:1.

Application of an absorption-based surface plasmon resonance principle to the development of SPR ammonium ion and enzyme sensors.

Two new types of surface plasmon resonance (SPR) sensors that can determine the concentration of ammonium cations and urea were realized based on the previously reported theory of the absorption-based SPR measurement method. The change of the dielectric constant caused by the change of the light absorption characteristics of dyes incorporated in a sensing membrane phase is utilized in these SPR sensors. The determination of ions using the SPR sensor was realized by detecting the SPR signals of the minimum reflectance related to the change of absorption spectra of the dye in the ion optode membrane consisting of an ammonium-selective ionophore (TD19C6) and a lipophilic cationic dye (KD-M11) that shows absorption spectral changes due to protonation and deprotonation.