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The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of Ir N (N = 10–20) clusters

Jack B. A. Davis、Armin Shayeghi、Sarah L. Horswell 等 4 位作者2015-01-01Nanoscale

A new open-source parallel genetic algorithm, the Birmingham parallel genetic algorithm, is introduced for the direct density functional theory global optimisation of metallic nanoparticles. The program utilises a pool genetic algorithm methodology for the efficient use of massively parallel computational resources. T…

Advanced Chemical Physics StudiesCatalytic Processes in Materials ScienceMachine Learning in Materials Science

Transition metal/metal oxide modified MCM-41 for pollutant degradation and hydrogen energy production: a review

Dipti Prava Sahoo、Dharitri Rath、Binita Nanda 等 4 位作者2015-01-01RSC Advances

Metal/metal oxide modified MCM-41 materials are suitable for various catalytic applications. The high surface area, mesoscopic pore size and tunable pore volume of the materials play a key role in enhancing the catalytic activity.

Advanced Photocatalysis TechniquesCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions

A redox-responsive mesoporous silica nanoparticle capped with amphiphilic peptides by self-assembly for cancer targeting drug delivery

Xiao Dong、Huizhen Jia、Ning Ma 等 5 位作者2015-01-01Nanoscale

A redox-responsive mesoporous silica nanoparticle (RRMSN) was developed as a drug nanocarrier by noncovalent functionalization of MSNs with amphiphilic peptides containing the RGD ligand. The alkyl chain stearic acid (C18) with a thiol terminal group was anchored on the surface of MSNs via a disulfide bond, and the am…

Nanoparticle-Based Drug DeliveryNanoplatforms for cancer theranosticsSupramolecular Self-Assembly in Materials

N-doped carbon coated hollow Ni x Co 9−x S 8 urchins for a high performance supercapacitor

Yufei Zhang、Chencheng Sun、Haiquan Su 等 5 位作者2015-01-01Nanoscale

N-doped carbon coated NixCo9-xS8 (NixCo9-xS8@C) hollow urchins have been synthesized via a two-step solvothermal synthesis and an in situ polymerization in dopamine together with a post-annealing process. The characterization indicated that NixCo9-xS8@C hollow urchins have urchin-like morphology and a uniform size dis…

Advancements in Battery MaterialsSupercapacitor Materials and FabricationAdvanced battery technologies research

Improved charge separation via Fe-doping of copper tungstate photoanodes

Divya Bohra、Wilson A. Smith2015-01-01Physical Chemistry Chemical Physics

Photoelectrochemical (PEC) water splitting offers a clean pathway to renewable and sustainable energy in the near future. The key to improving the efficiency of PEC devices is the ability to find materials with suitable optoelectronic properties, and identifying, then overcoming their limitations. In this paper, we ex…

Advanced Photocatalysis TechniquesIron oxide chemistry and applicationsCopper-based nanomaterials and applications

Synthesis of electromagnetic metasurfaces: principles and illustrations

Karim Achouri、Bakthiar Ali Khan、Shulabh Gupta 等 6 位作者2015-01-01EPJ Applied Metamaterials

The paper presents partial overview of the mathematical synthesis and the physical realization of metasurfaces, and related illustrative examples. The synthesis consists in determining the exact tensorial surface susceptibility functions of the metasurface, based on generalized sheet transition conditions, while the r…

Antenna Design and AnalysisMetamaterials and Metasurfaces ApplicationsAdvanced Antenna and Metasurface Technologies

Self-healing dynamic bond-based rubbers: understanding the mechanisms in ionomeric elastomer model systems

Nico Hohlbein、A. Shaaban、Ana R. Brás 等 5 位作者2015-01-01Physical Chemistry Chemical Physics

While it is traditionally accepted that the chain interactions responsible for the elastic response in an elastomeric network are ideally permanent and instantaneously active, the ongoing investigation of self-healing materials reveals that the introduction of self-healing properties into elastomers requires high mech…

Polymer Nanocomposites and PropertiesConducting polymers and applicationsPolymer composites and self-healing

A graphene quantum dot-based FRET system for nuclear-targeted and real-time monitoring of drug delivery

Hui Chen、Zhuyuan Wang、Shenfei Zong 等 7 位作者2015-01-01Nanoscale

A graphene quantum dot-based FRET system is demonstrated for nuclear-targeted drug delivery, which allows for real-time monitoring of the drug release process through FRET signals. In such a system, graphene quantum dots (GQDs) simultaneously serve as the carriers of drugs and donors of FRET pairs. Additionally, a pep…

Graphene research and applicationsCarbon and Quantum Dots ApplicationsGraphene and Nanomaterials Applications

Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Ming Li、Jun Dai、Xiao Cheng Zeng2015-01-01Nanoscale

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation. The unstrained TiS3, ZrS3, ZrSe3,…

Perovskite Materials and Applications2D Materials and ApplicationsMXene and MAX Phase Materials

Porous imine-based networks with protonated imine linkages for carbon dioxide separation from mixtures with nitrogen and methane

Nadine Popp、Thomas Homburg、Norbert Stock 等 4 位作者2015-01-01Journal of Materials Chemistry A

Porous imine-linked networks with protonated imine linkages and an ionic structure were synthesized. They exhibit good carbon dioxide uptakes and CO 2 /N 2 as well as CO 2 /CH 4 separation coefficients.

Metal-Organic Frameworks: Synthesis and ApplicationsMembrane Separation and Gas TransportCovalent Organic Framework Applications

A simple all-PEDOT:PSS electrochemical transistor for ascorbic acid sensing

Isacco Gualandi、Marco Marzocchi、Erika Scavetta 等 6 位作者2015-01-01Journal of Materials Chemistry B

An all-PEDOT:PSS electrochemical transistor was used to detect ascorbic acid, which is an excellent platform for developing chemical sensors.

Electrochemical sensors and biosensorsConducting polymers and applicationsAnalytical Chemistry and Sensors

A molecular dynamics study of bond exchange reactions in covalent adaptable networks

Hua Yang、Kai Yu、Xiaoming Mu 等 7 位作者2015-01-01Soft Matter

Covalent adaptable networks are polymers that can alter the arrangement of network connections by bond exchange reactions where an active unit attaches to an existing bond then kicks off its pre-existing peer to form a new bond. When the polymer is stretched, bond exchange reactions lead to stress relaxation and plast…

Advanced Polymer Synthesis and CharacterizationSupramolecular Chemistry and ComplexesPolymer composites and self-healing

Tailoring dye-sensitized upconversion nanoparticle excitation bands towards excitation wavelength selective imaging

Xiang Wu、Hyungseok Lee、Osman Bilsel 等 11 位作者2015-01-01Nanoscale

One of the key roadblocks in UCNP development is its extremely limited choices of excitation wavelengths. We report a generic design to program UCNPs to possess highly tunable dye characteristic excitation bands. Using such distinctive properties, we were able to develop a new excitation wavelength selective security…

Luminescence Properties of Advanced MaterialsRadiation Detection and Scintillator TechnologiesLuminescence and Fluorescent Materials

A high surface area flower-like Ni–Fe layered double hydroxide for electrocatalytic water oxidation reaction

Lijing Zhou、Xiaoxi Huang、Hui Chen 等 6 位作者2015-01-01Dalton Transactions

Layered double hydroxide has been used in a variety of areas, including but not limited to catalysis, energy storage, drug or gene delivery, water treatment, etc. Herein, we report a new simple hydrothermal method to prepare a high surface area flower-like Ni-Fe layered double hydroxide (LDH) assembled by nanosheets b…

Electrocatalysts for Energy ConversionAdvanced battery technologies researchLayered Double Hydroxides Synthesis and Applications

Nanocarriers in therapy of infectious and inflammatory diseases

Ufuoma Ikoba、Haisheng Peng、Haichun Li 等 6 位作者2015-01-01Nanoscale

Nanotechnology is a growing science that has applications in various areas of medicine. The composition of nanocarriers for drug delivery is critical to guarantee high therapeutic performance when targeting specific host sites. Applications of nanotechnology are prevalent in the diagnosis and treatment of infectious a…

Nanoparticle-Based Drug DeliveryNanoparticles: synthesis and applicationsNanoplatforms for cancer theranostics

Critical effect of pore characteristics on capillary infiltration in mesoporous films

Davide Raffaele Ceratti、Marco Faustini、Christophe Sinturel 等 7 位作者2015-01-01Nanoscale

Capillary phenomena governing the mass-transport (capillary filling, condensation/evaporation) has been experimentally investigated in around 20 different silica thin films exhibiting various porosities with pores dimension ranging from 2 to 200 nm. Films have been prepared by sol-gel chemistry combined with soft-temp…

Mesoporous Materials and CatalysisAnalytical Chemistry and SensorsNanopore and Nanochannel Transport Studies