Luigi Bonati、Yueyu Zhang、Michele Parrinello2019-08-15Proceedings of the National Academy of Sciences
113, 090601 (2014)] in order to determine such potential. This is achieved by expressing the bias as a neural network. The parameters are determined in a variational learning scheme aimed at minimizing an appropriate functional. This required the development of a more efficient minimization technique. The expressivity…
Protein Structure and DynamicsBlock Copolymer Self-AssemblyMachine Learning in Materials Science
Hua Deng、Shunyu Kang、Jinzhu Ma 等 6 位作者2019-08-15Environmental Science & Technology
Manganese oxides are prominent candidates for the catalytic oxidation of volatile organic compounds (VOCs) or ambient decomposition of O 3 individually. Here, we compared various preparation methods to create a defect-enriched Ag–MnO x nanocomposite that exhibits a remarkably multifunctional activity in VOC combustion…
Catalytic Processes in Materials ScienceGas Sensing Nanomaterials and SensorsCatalysis and Oxidation Reactions
Xuan Yin、Jie Jin、Xinchun Chen 等 5 位作者2019-08-15ACS Applied Materials & Interfaces
Newly emerging two-dimensional (2D) materials of MXenes possess lots of merits, which provide potential solutions for the lubrication issues in harsh conditions. Here, preliminary efforts were devoted to developing an MXene-based 2D composite coating and its antiwear interfacial performance in ambient environments. Ma…
Metal and Thin Film MechanicsMXene and MAX Phase MaterialsTribology and Wear Analysis
Karolína Straková、Lea Assies、Antoine Goujon 等 6 位作者2019-08-15Chemical Reviews
]thiophenes (DTTs) is covered comprehensively. This is of interest because all involved research is very recent and emphasizes timely topics such as mechanochemistry for bioimaging or chalcogen bonds for catalysis and solar cells and because the newly emerging privileged scaffold is embedded in an inspiring structural…
Crystallography and molecular interactionsLuminescence and Fluorescent MaterialsPhotochromic and Fluorescence Chemistry
Vivian R. Feig、Helen Tran、Minah Lee 等 8 位作者2019-08-15Advanced Materials
Due to their high water content and macroscopic connectivity, hydrogels made from the conducting polymer PEDOT:PSS are a promising platform from which to fabricate a wide range of porous conductive materials that are increasingly of interest in applications as varied as bioelectronics, regenerative medicine, and energ…
Advanced Sensor and Energy Harvesting MaterialsConducting polymers and applicationsNeuroscience and Neural Engineering
Francesca Giulimondi、Luca Digiacomo、Daniela Pozzi 等 15 位作者2019-08-15Nature Communications
In vivo liposomes, like other types of nanoparticles, acquire a totally new 'biological identity' due to the formation of a biomolecular coating known as the protein corona that depends on and modifies the liposomes' synthetic identity. The liposome-protein corona is a dynamic interface that regulates the interaction…
Nanoparticle-Based Drug DeliveryRNA Interference and Gene DeliveryCharacterization and Applications of Magnetic Nanoparticles
Yuan Yu、Matteo Cagnoni、Oana Cojocaru‐Mirédin 等 4 位作者2019-08-15Advanced Functional Materials
Abstract Thermoelectric materials have attracted significant research interest in recent decades due to their promising application potential in interconverting heat and electricity. Unfortunately, the strong coupling between the material parameters that determine thermoelectric efficiency, i.e., the Seebeck coefficie…
Perovskite Materials and Applications2D Materials and ApplicationsAdvanced Thermoelectric Materials and Devices
Yanping Liu、Yuanji Gao、Siyu Zhang 等 6 位作者2019-08-15Nano Research
Valley degree of freedom in the first Brillouin zone of Bloch electrons offers an innovative approach to information storage and quantum computation. Broken inversion symmetry together with the presence of time-reversal symmetry endows Bloch electrons non-zero Berry curvature and orbital magnetic moment, which contrib…
Graphene research and applicationsPerovskite Materials and Applications2D Materials and Applications
Adere Tarekegne Habte、Delele Worku Ayele2019-08-15Advances in Materials Science and Engineering
A new approach to synthesize graphene is oxidizing graphite powder with a mixture of H 2 SO 4 /H 3 PO 4 acids and potassium permanganate. Parameters such as reaction time, reaction temperature, and amount of concentration were varied to study the degree of oxidation of graphite to graphene oxide. Currently, an improve…
Graphene research and applicationsSupercapacitor Materials and FabricationGraphene and Nanomaterials Applications
Katharina Kaiser、Lorel M. Scriven、Fabian Schulz 等 6 位作者2019-08-15OpenAlex
Carbon allotropes built from rings of two-coordinate atoms, known as cyclo[ n ]carbons, have fascinated chemists for many years, but until now they could not be isolated or structurally characterized because of their high reactivity. We generated cyclo[18]carbon (C 18 ) using atom manipulation on bilayer NaCl on Cu(11…
Porphyrin and Phthalocyanine ChemistrySynthesis and Properties of Aromatic CompoundsSurface Chemistry and Catalysis
Lupeng Han、Sixiang Cai、Min Gao 等 8 位作者2019-08-15OpenAlex
Selective catalytic reduction with NH 3 (NH 3 –SCR) is the most efficient technology to reduce the emission of nitrogen oxides (NO x ) from coal-fired industries, diesel engines, etc. Although V 2 O 5 –WO 3 (MoO 3 )/TiO 2 and CHA structured zeolite catalysts have been utilized in commercial applications, the increasin…
Advanced Photocatalysis TechniquesCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen Reduction
T. Kasilingam、C. Thangavelu2019-08-14International Letters of Chemistry Physics and Astronomy
The corrosion behaviour of cationic surfactants, namely: cetyl trimethyl ammonium bromide (CTAB) and dodecyl trimethyl ammonium bromide (DTAB), have been used as corrosion inhibitors for carbon steel in well water. Protection efficiencies of the studied surfactants were depended on the hydrophobic chain length and con…
Corrosion Behavior and InhibitionConcrete Corrosion and DurabilityMaterial Properties and Failure Mechanisms
So‐Yeon Park、Sehoon Han、Younghoon Kim 等 7 位作者2019-08-14ChemPhysChem
Abstract Multiple exciton generation (MEG) has great potential to improve the Shockley‐Queisser (S‐Q) efficiency limitation for colloidal quantum dot (CQD) solar cells. However, MEG has rarely been observed in CQD solar cells because of the loss of carriers through the transport mechanism between adjacent QDs. Herein,…
Quantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin FilmsNanowire Synthesis and Applications
Hui Li、H. N. Du、Y. Y. Shen 等 4 位作者2019-08-14Materials Research Express
A quantitative model for the size-dependent Young’s modulus Y( D ) of nanomaterials is established in this work by considering the modulus of single bond and bond number in nanomaterials. Due to bond relaxation, the single bond strength and it’s elastic modulus are enhanced as size drops, while bond number is decrease…
Carbon Nanotubes in CompositesGraphene research and applicationsComposite Material Mechanics
Xiao Nie、Peter Chien、Dane Morgan 等 4 位作者2019-08-14Journal of the American Statistical Association
Statistical design and analysis of computer experiments is a growing area in statistics. Computer models with structural invariance properties now appear frequently in materials science, physics, biology, and other fields. These properties are consequences of dependency on structural geometry, and cannot be accommodat…
Probabilistic and Robust Engineering DesignMachine Learning in Materials ScienceElectron and X-Ray Spectroscopy Techniques
Ewa Litwinek、Piotr Izak、Łukasz Wójcik 等 6 位作者2019-08-14Journal of the Australian Ceramic Society
Low-melting frits are most often applied in the form of coatings for ceramic building materials, i.e., roof tiles and brick façade. A thin layer of glaze or sintered engobe improves decorative and functional properties of the final product. The roof tiles are fired in the low temperature range (1000–1200 °C). There ar…
Polymer Nanocomposites and PropertiesGlass properties and applicationsThermal and Kinetic Analysis
Young‐Hwan Kim、Yung-Zun Cho、Young‐Soon Lee 等 4 位作者2019-08-14Science and Technology of Nuclear Installations
A practical scale mechanical decladder that can slit spent nuclear fuel rod-cuts (hulls + pellets) of several tens of kg HM/batch is being developed to supply UO2 pellets to a voloxidation process. The mechanical decladder is an apparatus for separating and recovering fuel material and cladding tubes by horizontally s…
Nuclear Materials and PropertiesGraphite, nuclear technology, radiation studiesNuclear and radioactivity studies
Pablo Castro-Latorre、Sebastián Miranda‐Rojas、Lorena Barrientos 等 4 位作者2019-08-14Molecular Simulation
We studied the oxidation reactions of thiocyanate and L-cysteine on iron phthalocyanine (FePc) coupled via a bridging ligand of the 4-mercatopyridine (4MP) type to a gold cluster (Au26), aiming to simulate a modified gold electrode. Theoretical models have been used based on the framework of density functional theory.…
Molecular Junctions and NanostructuresNanocluster Synthesis and ApplicationsNanomaterials for catalytic reactions
Liyu Hao、Jiaxue You、R. Khenata 等 6 位作者2019-08-14Crystals
Based on first principles calculation, a systematical investigation has been performed to study the electronic, magnetic, dynamic, and mechanical properties of the full Heusler compound Pd2CoAl. It is found that the L21-type structure is energetically more stable than the XA-type due to the lower total energy. The obt…
Intermetallics and Advanced Alloy PropertiesMXene and MAX Phase MaterialsHeusler alloys: electronic and magnetic properties
Takanori Kiguchi、Yumiko Kodama、Takumi Shimizu 等 6 位作者2019-08-14Japanese Journal of Applied Physics
Abstract This study investigated structural changes of Pb(Zr,Ti)O 3 /MgO(001) thin films prepared using MOCVD in the early stage of the Stranski–Krastanov growth mode. The strain state of the interface layer and the island region of PZT changes accompanied by a downward climb motion of misfit dislocations into the PZT…
Ferroelectric and Piezoelectric MaterialsMicrowave Dielectric Ceramics SynthesisElectronic and Structural Properties of Oxides