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Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

Assima Rakhimbekova、Timur Madzhidov、Ramil Nugmanov 等 6 位作者2020-08-03International Journal of Molecular Sciences

Nowadays, the problem of the model's applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature,…

Computational Drug Discovery MethodsProcess Optimization and IntegrationMachine Learning in Materials Science

Characterisation, adsorption and desorption of ammonium and nitrate of biochar derived from different feedstocks

Makhosazana P. Aghoghovwia、Ailsa G. Hardie、Andrei Rozanov2020-08-03Environmental Technology

Biochar is known to be a highly adsorptive material, especially when the biochar is altered by activation to further increase its sorption ability. Little information, however, is available on the potential reversibility of both ammonium (NH4+) and nitrate (NO3−) sorption on the inherent biochar pH. The objective of o…

Adsorption and biosorption for pollutant removalClay minerals and soil interactionsPhosphorus and nutrient management

Dynamic cell transition and immune response landscapes of axolotl limb regeneration revealed by single-cell analysis

Hanbo Li、Xiaoyu Wei、Li Zhou 等 28 位作者2020-08-03Protein & Cell

Dear Editor, The axolotl, Ambystoma mexicanum, has extraordinary capability to fully recover multiple tissues after lost, whereas such capability has disappeared in mammals. Thus, deciphering detailed mechanisms underlying axolotl regeneration could provide valuable lessons for regenerative medicine. However, many que…

Cellular Mechanics and InteractionsCell Adhesion Molecules ResearchSilk-based biomaterials and applications

Synergistic Effect through the Introduction of Inorganic Zinc Halides at the Interface of TiO2 and Sb2S3 for High-Performance Sb2S3 Planar Thin-Film Solar Cells

Jian Han、Xingyu Pu、Hui Zhou 等 10 位作者2020-08-03ACS Applied Materials & Interfaces

The competition between charge recombination and extraction principally affects the fill factor (FF) and power conversion efficiency (PCE) of planar thin-film solar cells. In Sb 2 S 3 thin-film solar cells, the electrocharge recombination and extraction n transport layer (ETL) plays a significant role in electron extr…

Perovskite Materials and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

Suppressing Cation Migration in Triple-Cation Lead Halide Perovskites

Ilia M. Pavlovetc、Michael C. Brennan、Sergiu Draguta 等 13 位作者2020-08-03ACS Energy Letters

Ion migration represents an intrinsic instability of metal halide perovskite solar cells. Here we show that triple-cation FA x MA y Cs 1– x – y PbI 3 [FA + = (NH 2 ) 2 CH +, MA + = CH 3 NH 3 + ] active layers with mixed orthorhombic, post-perovskite (δ ortho -CsPbI 3 ), and cubic perovskite (α) phases (i.e., α/δ-phase…

Perovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography

Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions

María Camarasa‐Gómez、Daniel Hernangómez‐Pérez、Michael S. Inkpen 等 8 位作者2020-08-03Nano Letters

Ferrocenes are ubiquitous organometallic building blocks that comprise a Fe atom sandwiched between two cyclopentadienyl (Cp) rings that rotate freely at room temperature. Of widespread interest in fundamental studies and real-world applications, they have also attracted some interest as functional elements of molecul…

Graphene research and applicationsMolecular Junctions and NanostructuresForce Microscopy Techniques and Applications

Iron-Based Theranostic Nanoplatform for Improving Chemodynamic Therapy of Cancer

Xiao Liu、Yilan Jin、Tingting Liu 等 7 位作者2020-08-03ACS Biomaterials Science & Engineering

Chemodynamic therapy (CDT) has aroused extensive attention for cancer treatment in the last five years, as it could suppress tumor progression through in situ detrimental oxidative stress of the tumor cells via the Fenton reaction. Under a tumor acidic microenvironment, the Fenton reaction can be initiated for disprop…

Nanoparticle-Based Drug DeliveryNanoplatforms for cancer theranosticsAdvanced Nanomaterials in Catalysis

Bimetallic Lanthanide-Organic Framework Membranes as a Self-Calibrating Luminescent Sensor for Rapidly Detecting Antibiotics in Water

Jie Dong、Sheng‐Li Hou、Bin Zhao2020-08-03ACS Applied Materials & Interfaces

Rapid, facile, and reliable recognition of different antibiotics by self-calibrating luminescent sensors are important for practical requirements. Herein, we design and synthesize a series of Eu 1– x Tb x -MOF using a flexible ligand H 4 L (5,5′-(propane-1,3-diylbis(oxy))di-isophthalic acid). With changing reactant ti…

Metal-Organic Frameworks: Synthesis and ApplicationsLanthanide and Transition Metal ComplexesAdvanced Nanomaterials in Catalysis

Halogen bonding in the co-crystallization of potentially ditopic diiodotetrafluorobenzene: a powerful tool for constructing multicomponent supramolecular assemblies

Xue‐Hua Ding、Yongzheng Chang、Changjin Ou 等 6 位作者2020-08-03National Science Review

Halogen bonding is emerging as a significant driving force for supramolecular self-assembly and has aroused great interest during the last two decades. Among the various halogen-bonding donors, we take notice of the ability of 1,4-diiodotetrafluorobenzene (1,4-DITFB) to co-crystallize with diverse halogen-bonding acce…

Crystallography and molecular interactionsOrganic and Molecular Conductors ResearchInorganic Fluorides and Related Compounds

Amphiphilic Calcium Alginate Carbon Aerogels: Broad-Spectrum Adsorbents for Ionic and Solvent Dyes with Multiple Functions for Decolorized Oil–Water Separation

Xiuxiu Tian、Haishan Zhu、Meng Xiao 等 7 位作者2020-08-03ACS Sustainable Chemistry & Engineering

Development of versatile, broad-spectrum adsorbents for the removal of diverse dyes from contaminated water and oil is highly desirable. In this study, a calcium alginate carbon aerogel (CCA) as an adsorbent for various types of dyes was fabricated from sodium alginate by wet spinning, cross-linking, drying, and high-…

Advanced Photocatalysis TechniquesSurface Modification and SuperhydrophobicityAerogels and thermal insulation

Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation

Wei Ji、Bin Xue、Santu Bera 等 20 位作者2020-08-03ACS Nano

-acetyl-l-alanine (AcA), a nonaromatic amino acid derivative. This structural transformation into hybrid stacking mode improves physicochemical properties of the cocrystals, including a large red-shifted emission, enhanced supramolecular chirality, improved thermal stability, and higher mechanical properties. While a…

Organic Electronics and PhotovoltaicsPerovskite Materials and ApplicationsLuminescence and Fluorescent Materials

A Comprehensive Review of Bioactive Glass Coatings: State of the Art, Challenges and Future Perspectives

Rachele Sergi、Devis Bellucci、Valeria Cannillo2020-08-03Coatings

Bioactive glasses are promising biomaterials for bone and tissue repair and reconstruction, as they were shown to bond to both hard and soft tissues stimulating cells towards a path of regeneration and self-repair. Unfortunately, due to their relatively poor mechanical properties, such as brittleness, low bending stre…

Bone Tissue Engineering MaterialsMagnesium Alloys: Properties and ApplicationsTitanium Alloys Microstructure and Properties

Recent Progress in Vibropolaritonic Chemistry

Kenji Hirai、James A. Hutchison、Hiroshi Uji‐i2020-08-03ChemPlusChem

Vibrational polaritonic chemistry is emerging as an exciting new sub-field of chemistry, one in which strong interactions with optical cavity vacuum fields are another degree of freedom alongside temperature, solvent, catalyst, and so on to modify thermochemical reactivity. The field stands at a fascinating juncture w…

Perovskite Materials and ApplicationsOrganic and Molecular Conductors ResearchStrong Light-Matter Interactions

Near-infrared photoresponsive drug delivery nanosystems for cancer photo-chemotherapy

Xiaoying Wang、Zeliang Xuan、Xiaofeng Zhu 等 6 位作者2020-08-03Journal of Nanobiotechnology

Drug delivery systems (DDSs) based on nanomaterials have shown a promise for cancer chemotherapy; however, it remains a great challenge to localize on-demand release of anticancer drugs in tumor tissues to improve therapeutic effects and minimize the side effects. In this regard, photoresponsive DDSs that employ light…

Nanoparticle-Based Drug DeliveryNanoplatforms for cancer theranosticsLuminescence and Fluorescent Materials

Solvothermal synthesis of facet-dependent BiVO4 photocatalyst with enhanced visible-light-driven photocatalytic degradation of organic pollutant: assessment of toxicity by zebrafish embryo

Ganesh S. Kamble、Yong‐Chien Ling2020-08-03Scientific Reports

Abstract The BiVO 4 photocatalyst plays a very important role in photocatalytic reactions attributed to its unique crystalline structure, size, morphology and surface area. Herein, we report a facet-dependent monoclinic scheelite BiVO 4 (m-BiVO 4 ) photocatalyst with uniform truncated square (18 sided) hexagonal bipyr…

TiO2 Photocatalysis and Solar CellsAdvanced Photocatalysis TechniquesAdvanced Nanomaterials in Catalysis

Electrospun Lignin-Based Carbon Nanofibers as Supercapacitor Electrodes

Mengni Zhu、Huan Liu、Qiping Cao 等 9 位作者2020-08-03ACS Sustainable Chemistry & Engineering

Lignin shows great potential for carbon-based functional materials and composite material electronics. However, high heterogeneity, poor thermal stability, and low molecular weight limit the practical application of lignin for fiber-shaped lignin-based materials, especially in the field of supercapacitors with high en…

Supercapacitor Materials and FabricationCatalysis for Biomass ConversionLignin and Wood Chemistry

The role of kaolin and kaolin/ZnO nanoadsorbents in adsorption studies for tannery wastewater treatment

S. Mustapha、Jimoh Oladejo Tijani、M. M. Ndamitso 等 7 位作者2020-08-03Scientific Reports

Abstract In the present study, comparative studies of kaolin and kaolin/ZnO nanocomposites for the adsorption of Cr(VI), Fe(III), COD, BOD, and chloride from tannery wastewater were investigated. ZnO nanoparticles and kaolin/ZnO nanocomposites were prepared by sol–gel followed by wet-impregnation methods. The prepared…

Adsorption and biosorption for pollutant removalGeochemistry and Elemental AnalysisClay minerals and soil interactions

Sustainable Materials and Chemical Processes for Additive Manufacturing

Eva Sanchez‐Rexach、Trevor G. Johnston、Coralie Jehanno 等 5 位作者2020-08-03Chemistry of Materials

Additive manufacturing (AM) is energizing the fields of chemistry and materials science to develop new inks for new applications within fields such as aerospace, robotics, and healthcare. AM enables the fabrication of innumerable 3D geometries that cannot be easily produced by other means. In spite of the great promis…

biodegradable polymer synthesis and propertiesAdditive Manufacturing and 3D Printing Technologies3D Printing in Biomedical Research

Single Atoms of Iron on MoS2 Nanosheets for N2 Electroreduction into Ammonia

Hongyang Su、Lanlan Chen、Yizhen Chen 等 9 位作者2020-08-03Angewandte Chemie International Edition

Abstract Efforts have been devoted to achieving a highly efficient artificial synthesis of ammonia (NH3). Reported herein is a novel Fe‐MoS2 catalyst with Fe atomically dispersed onto MoS2 nanosheets, imitating natural nitrogenase, to boost N2 electroreduction into NH3 at room temperature. The Fe‐MoS2 nanosheets exhib…

Catalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactions

SERS‐Active MIL‐100(Fe) Sensory Array for Ultrasensitive and Multiplex Detection of VOCs

Jinghao Fu、Zhen Zhong、Dan Xie 等 10 位作者2020-08-03Angewandte Chemie International Edition

Abstract The application of metal–organic frameworks (MOFs) as SERS‐active platforms in multiplex volatile organic compounds (VOCs) detection is still unexplored. Herein, we demonstrate that MIL‐100 (Fe) serves as an ideal SERS substrate for the detection of VOCs. The limit of detection (LOD) of MIL‐100(Fe) for toluen…

Gold and Silver Nanoparticles Synthesis and ApplicationsGas Sensing Nanomaterials and SensorsAdvanced Chemical Sensor Technologies