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Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections

Katarzyna Pernal、O. V. Gritsenko、R. van der Meer2019-10-28The Journal of Chemical Physics

Various effects of electron correlation accompany molecular bond dissociation, which makes the efficient calculation of potential energy curves a notoriously difficult problem. In an attempt to reliably reproduce both absolute energies and shapes of the benchmark dissociation curves, calculations with the combined CAS…

Advanced Chemical Physics StudiesCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Coating speed dependence of main chain orientation and aggregation of PBTTT-C16 in the bar-coated thin film

Y. Yabuuchi、Genya Uzurano、Ryo Ishiura 等 7 位作者2019-10-28Japanese Journal of Applied Physics

Abstract Homogeneous alignment of a π -conjugated polymer, poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2- b ]thiophene) (PBTTT-C16), was obtained by bar-coating method in thin film. The macroscopic direction of the main chain orientation, that tended to be parallel or perpendicular to the coating direction, strongl…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsMolecular Junctions and Nanostructures

Influence of Liming on Soil Chemical Properties and Plant Growth of Pineapple (Ananas Comusus L.Merr.) On Red Acid Soil, Lampung, Indonesia

Priyo Cahyono、Supriyono Loekito、Didin Wiharso 等 8 位作者2019-10-28Communications in Soil Science and Plant Analysis

Red acid soil is generally distributed in humid tropical areas under high rainfall. The main constraint is usually the extremely low pH of the soil due to the very intensive leaching of the bases from the soil. At the same time, however, the soluble micro elements, such as iron, are high. This can cause plant toxicity…

Plant Micronutrient Interactions and EffectsClay minerals and soil interactionsPineapple and bromelain studies

Heme–Cu Binucleating Ligand Supports Heme/O2 and FeII–CuI/O2 Reactivity Providing High- and Low-Spin FeIII–Peroxo–CuII Complexes

Hyun Kim、Savita K. Sharma、Andrew W. Schaefer 等 5 位作者2019-10-28Inorganic Chemistry

The focus of this study is in the description of synthetic heme/copper/O 2 chemistry employing a heme-containing binucleating ligand which provides a tridentate chelate for copper ion binding. The addition of O 2 (−80 °C, tetrahydrofuran (THF) solvent) to the reduced heme compound (P ImH )Fe II ( 1 ), gives the oxy-he…

Porphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsHemoglobin structure and function

Reduction-Triggered Paclitaxel Release Nano-Hybrid System Based on Core-Crosslinked Polymer Dots with a pH-Responsive Shell-Cleavable Colorimetric Biosensor

Seul Gi Kim、Benny Ryplida、Pham Thi My Phuong 等 7 位作者2019-10-28International Journal of Molecular Sciences

Herein, we describe the fabrication and characterization of carbonized disulfide core-crosslinked polymer dots with pH-cleavable colorimetric nanosensors, based on diol dye-conjugated fluorescent polymer dots (L-PD), for reduction-triggered paclitaxel (PTX) release during fluorescence imaging-guided chemotherapy of tu…

Advanced biosensing and bioanalysis techniquesNanoplatforms for cancer theranosticsAdvanced Nanomaterials in Catalysis

Optimized Surge Arrester Allocation Based on Genetic Algorithm and ATP Simulation in Electric Distribution Systems

Gabriel Vianna Soares Rocha、Raphael Pablo de Souza Barradas、João Rodrigo Silva Muniz 等 9 位作者2019-10-28Energies

The efficient protection of electric power distribution networks against lightning discharges is a crucial problem for distribution electric utilities. To solve this problem, the great challenge is to find a solution for the installation of surge arresters at specific points in the electrical grid and in a sufficient…

High voltage insulation and dielectric phenomenaLightning and Electromagnetic PhenomenaThermal Analysis in Power Transmission

Preparation and characterization of a high strength self-repairing galactomannan hydrogel

Jiufang Duan、Yuxue Gao、Yirong Huang 等 5 位作者2019-10-28BioResources

Autonomous self-repairing properties can prolong the service life of materials. In this paper, galactomannan hydrogel with high mechanical strength was prepared by graft copolymerization of galactomannan with acrylamide and octadecyl methacrylate in aqueous solution. The microstructure, water absorption property, self…

Hydrogels: synthesis, properties, applicationsElectrospun Nanofibers in Biomedical ApplicationsPolymer composites and self-healing

Column diameter dependence of the strain relaxation effect in GaN/AlGaN quantum wells on GaN nanocolumn arrays

Takao Oto、Yutaro Mizuno、Koji Yamano 等 5 位作者2019-10-28Applied Physics Express

We experimentally demonstrated the strain relaxation effect in uniform GaN/Al0.19Ga0.81N quantum wells on GaN nanocolumn (NC) arrays with various column diameters and periods created using the Ti-mask selective area growth technique. The photoluminescence (PL) emission from the GaN well layer was not affected by the p…

ZnO doping and propertiesGaN-based semiconductor devices and materialsGa2O3 and related materials

Electroslag welding process. Analysis of the state and tendencies of development (Review)

B. E. Paton、K. А. Yushchenko、S.M. Kozulin 等 4 位作者2019-10-28The Paton Welding Journal

The Paton Welding Journal, 2019, №10. International Scientific-Technical and Production Journal «The Paton Welding Journal» «The Paton Welding Journal» has been published monthly since 2000 in English, ISSN 0957-798X. «The Paton Welding Journal» is a cover-to-cover English translation of the «Avtomaticheskaya Svarka»…

Welding Techniques and Residual StressesMaterial Properties and ApplicationsEngineering and Environmental Studies

Peptoid Helix Displaying Flavone and Porphyrin: Synthesis and Intramolecular Energy Transfer

Woojin Yang、Junhyuk Jo、Hyeongyeol Oh 等 6 位作者2019-10-28The Journal of Organic Chemistry

Natural light-harvesting complexes (LHCs) absorb a broad spectrum of sunlight using a collection of photosynthetic pigments whose spatial arrangement is controlled by a protein matrix and exhibit efficient energy transfer. We constructed a novel light-harvesting protein mimic, which absorbs light in the UV to visible…

Microbial Natural Products and BiosynthesisChemical Synthesis and AnalysisPhotochromic and Fluorescence Chemistry

Role of Acoustic Streaming in Formation of Unsteady Flow in Billet Sump during Ultrasonic DC Casting of Aluminum Alloys

Sergey V. Komarov、Takuya Yamamoto2019-10-28Materials

The present work investigated melt flow pattern and temperature distribution in the sump of aluminum billets produced in a hot-top equipped direct chilling (DC) caster conventionally and with ultrasonic irradiation. The main emphasis was placed on clarifying the effects of acoustic streaming and hot-top unit type. Aco…

Aluminum Alloy Microstructure PropertiesMetallurgical Processes and ThermodynamicsUltrasound and Cavitation Phenomena

Hybridization of Gap Modes and Lattice Modes in a Plasmonic Resonator Array with a Metal–Insulator–Metal Structure

Hikaru Saito、Daichi Yoshimoto、Hugo Lourenço‐Martins 等 5 位作者2019-10-28ACS Photonics

Plasmonic resonator arrays have attracted a great interest as a platform to enhance light–matter interaction and have been examined for their applicability to various types of optical devices, such as sensors, light emitter, and photocatalyst, to name a few. In a plasmonic resonator array, localized and propagating pl…

Gold and Silver Nanoparticles Synthesis and ApplicationsMetamaterials and Metasurfaces ApplicationsPlasmonic and Surface Plasmon Research

Redox-Responsive Polymeric RNAi Based on Multivalent Conjugation of siRNA for Improved Intracellular Delivery

Qiufang Bai、Jun Liu、Jianan Tang 等 6 位作者2019-10-28Bioconjugate Chemistry

Learning from the design concept of antibody–drug conjugates (ADCs), we attempted to construct siRNA conjugated polymer brush by attaching a multiple of siRNA to the units of poly(amino acids) [poly(lysine) derivatives] through an intracellular cleavable disulfide bond. Note that the disulfide linkage is stable at ext…

Advanced biosensing and bioanalysis techniquesRNA Interference and Gene DeliveryDendrimers and Hyperbranched Polymers

Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides Sr2VO3H and Sr3V2O5H2, and Comparison to 2-Dimensional SrVO2H

Takafumi Yamamoto、Harry W. T. Morgan、Dihao Zeng 等 8 位作者2019-10-28Inorganic Chemistry

High-pressure X-ray diffraction measurements on the layered oxyhydrides Sr 2 VO 3 H and Sr 3 V 2 O 5 H 2 reveal that both compounds undergo a pressure-induced rock-salt to CsCl ( B 1– B 2) structural transition, similar to those observed in binary compounds (oxides, halides, chalcogenides, etc.). This structural trans…

Magnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter PhysicsElectronic and Structural Properties of Oxides

Structural Characterization of Full-Length Human Dehydrodolichyl Diphosphate Synthase Using an Integrative Computational and Experimental Approach

Michal Lisnyansky、Su Youn Lee、Ah Young Ki 等 10 位作者2019-10-28Biomolecules

-prenyltransferase complex, synthesizing the glycosyl carrier precursor for N-linked protein glycosylation. Consistent with the important role of N-glycosylation in protein biogenesis, DHDDS mutations result in human diseases. Importantly, DHDDS encompasses a C-terminal region, which does not converge with any known c…

Glycosylation and Glycoproteins ResearchEnzyme Structure and FunctionBiochemical and Molecular Research

Highly Sensitive Microstructure-Based Flexible Pressure Sensor for Quantitative Evaluation of Motor Function Recovery after Spinal Cord Injury

Dan Yang、Wei Yang、Lianhui Li 等 8 位作者2019-10-28Sensors

Behavioral assessment, such as systematic scoring or biomechanical measurement, is often used to evaluate the extent of the damage and the degree of recovery after spinal cord injury. However, the use of these methods in standardized evaluation is limited because they are subjective and require complex test systems to…

Advanced Sensor and Energy Harvesting MaterialsConducting polymers and applicationsMuscle activation and electromyography studies

Effect of Mechanical Strain on Electrical Performance of Flexible P-Type SnO Thin-Film Transistors

Shu‐Ming Hsu、Jyun-Ci He、Yun-Shiuan Li 等 6 位作者2019-10-28IEEE Transactions on Electron Devices

This article investigates the effect of mechanical bending strain on the electrical performance and gate-bias stability of flexible p-type tin monoxide (SnO) thin-film transistors (TFTs). The on-polyimide SnO TFTs have an inverted-staggered structure with a back channel passivated by SiNxand HfO2layers. The as-fabrica…

ZnO doping and propertiesSemiconductor materials and devicesThin-Film Transistor Technologies

Experimental and FE analysis on spring-back of copper/aluminum layers sheet for a L-die bending process

Mohsen Valinezhad、Ehsan Etemadi、Ramin Hashemi 等 4 位作者2019-10-28Materials Research Express

This paper is a conduct of experimental tests to investigate different effective parameters of a UNS C10100 copper/aluminum 1100 spring-back on a two-layer L-die bending sheet through finite element simulations. The parameters are the radius and clearance of die, sheet length, thickness of each layer, different lay up…

Microstructure and mechanical propertiesMetal Forming Simulation TechniquesAdvanced Welding Techniques Analysis

Introducing rigid pyrimidine ring to improve the mechanical properties and thermal‐oxidative stabilities of phthalonitrile resin

Kaixiong Yang、Xinggang Chen、Zhenjiang Zhang 等 6 位作者2019-10-28Polymers for Advanced Technologies

In this study, a novel phthalonitrile monomer containing pyrimidine ring, 4,6‐bis[3‐(3,4‐dicya‐ nophenoxy)phenoxy]pyrimidine (BCPM), was successfully synthesized by nucleophilic substitution reaction with resorcinol, 4,6‐dichloropyrimidine and 4‐nitrophthalonitrile. The BCPM monomer was cured by different temperature…

Epoxy Resin Curing ProcessesSynthesis and properties of polymersSynthesis of Tetrazole Derivatives