bluuebunny/crossref_metadata_2025 huggingface dataset:
Small molecule recognition of mephedrone using an anthracene molecular clip
Authors: Kellett Kathryn , Broome J. Hugh , Zloh Mire , Kirton Stewart B. , Fergus Suzanne , Gerhard Ute , Stair Jacqueline L. , Wallace Karl J.
Published: May 2016

An anthracene molecular probe has been synthesised and shown to target mephedrone, a stimulant drug from the cathinone class of new psychoactive substances (NPS).
Fluorescence enhancement through the formation of a single-layer two-dimensional supramolecular organic framework and its application in highly selective recognition of picric acid
Authors: Zhang Ying , Zhan Tian-Guang , Zhou Tian-You , Qi Qiao-Yan , Xu Xiao-Na , Zhao Xin
Published: May 2016

A novel two-dimensional (2D) supramolecular organic framework (SOF) has been assembled, which was further used as a fluorescent chemosensor to detect picric acid with high selectivity and sensitivity.
Organocatalytic silyl transfer from silylborane to nitroalkenes for the synthesis of β-silyl nitroalkanes and β-silyl amines
Authors: Jiang Chen-Ran , Zhao Chun-Liang , Guo Hui-Fang , He Wei
Published: May 2016

We discovered organocatalytic silyl transfer from silylborane to nitroalkenes in a toluene/water biphasic solvent. A variety of functionalized β-silyl nitroalkanes were obtained in moderate to excellent yields, which provides access to biologically interesting β-silyl amines.
Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study
Authors: O'Malley Alexander J. , García Sakai Victoria , Silverwood Ian P. , Dimitratos Nikolaos , Parker Stewart F. , Catlow C. Richard A.
Published: May 2016

The diffusion of methanol in zeolite HY is studied using tandem quasielastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations at 300–400 K.
Structural analysis of IPC zeolites and related materials using positron annihilation spectroscopy and high-resolution argon adsorption
Authors: Jagiello J. , Sterling M. , Eliášová P. , Opanasenko M. , Zukal A. , Morris R. E. , Navaro M. , Mayoral A. , Crivelli P. , Warringham R. , Mitchell S. , Pérez-Ramírez J. , Čejka J.
Published: May 2016

Precise pore size analysis of isoreticular series of UTL related zeolites is performed using high-resolution argon adsorption and positron annihilation spectroscopy.
Significant curvature effects of partially charged carbon nanotubes on electrolyte behavior investigated using Monte Carlo simulations
Authors: Ohba T.
Published: May 2016

A strong inclination of cation adsorption in a curved π-conjugated system.
Liquid structure of dibutyl sulfoxide
Authors: Lo Celso Fabrizio , Aoun Bachir , Triolo Alessandro , Russina Olga
Published: May 2016

Liquid DBSO shows mesoscopic polar/apolar alternation. Dipole–dipole interactions are responsible for correlations between DBSO molecules that do not interact through hydrogen bonding.
Chemical bonding and dynamic fluxionality of a B15+cluster: a nanoscale double-axle tank tread
Authors: Wang Ying-Jin , You Xue-Rui , Chen Qiang , Feng Lin-Yan , Wang Kang , Ou Ting , Zhao Xiao-Yun , Zhai Hua-Jin , Li Si-Dian
Published: May 2016

An elongated B15+cluster is fluxional at 500 K. The peripheral ring rotates freely around a diamond-shaped core, akin to a tank tread.
Azadipyrromethenes: from traditional dye chemistry to leading edge applications
Authors: Ge Yuan , O'Shea Donal F.
Published: May 2016

The journey of azadipyrromethenes from accidental dye chemistry to a compound class with widely applicable near infrared photophysical properties is documented.
High catalytic abilities of binuclear rhenium(i) complexes in the photochemical reduction of CO2 with a ruthenium(ii) photosensitiser
Authors: Tamaki Yusuke , Imori Daisuke , Morimoto Tatsuki , Koike Kazuhide , Ishitani Osamu
Published: May 2016

Photocatalytic systems for CO2 reduction using a Ru(ii) photosensitiser and dinuclear Re(i) diimine tricarbonyl complexes (Re(n)Re), in which diimine ligands are connected by alkyl chains of various lengths (–CnH2n–: n = 2, 3, 4, 6, 14), as catalysts were investigated.
Fabrication of CoTiO3–TiO2composite films from a heterobimetallic single source precursor for electrochemical sensing of dopamine
Authors: Ehsan Muhammad Ali , Naeem Rabia , Khaledi Hamid , Sohail Manzar , Hakeem Saeed Abbas , Mazhar Muhammad
Published: May 2016

A CoTiO3–TiO2composite electrode fabricated from single source precursor [Co2Ti4(μ-O)6(TFA)8(THF)6]·THF is tested for electrochemical detection of dopamine.
Large electrostrain and high optical temperature sensitivity in BaTiO3-(Na0.5Ho0.5)TiO3 multifunctional ferroelectric ceramics
Authors: Li Jun , Chai Xiaona , Wang Xusheng , Xu Chao-Nan , Gu Yihao , Zhao Haifeng , Yao Xi
Published: May 2016

Ferroelectric (1 − x)BaTiO3-x(Na0.5Ho0.5)TiO3 ceramics with ferroelectric and up-conversion luminescent multifunctions were designed and fabricated by a solid state reaction process.
Synthesis, crystal structure and second-order nonlinear optical property of a novel pentanary selenide (K3I)[InB12(InSe4)3]
Authors: Guo Sheng-Ping , Chi Yang , Liu Bin-Wen , Guo Guo-Cong
Published: May 2016

A novel pentanary selenide (K3I)[InB12(InSe4)3] (P6322) features InSe4 tetrahedron consolidated B12 icosahedron and 1-D chain constructed by InSe6 octahedron and B12Se12 cluster. It is an indirect semiconductor with the energy gap of 1.15 eV and second harmonic generation-active.
Effects of low-molecular-weight organic acids on the dissolution of hydroxyapatite nanoparticles
Authors: Wang Dengjun , Xie Yunsong , Jaisi Deb P. , Jin Yan
Published: May 2016

Hydroxyapatite nanoparticles (HANPs) have recently been advocated as a highly efficient and environmentally benign ‘green’ phosphorus (P) nanofertilizer in modern agriculture.
Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane
Authors: Vacher Morgane , Albertani Fabio E. A. , Jenkins Andrew J. , Polyak Iakov , Bearpark Michael J. , Robb Michael A.
Published: May 2016

We have simulated the coupled electron and nuclear dynamics using the Ehrenfest method upon valence ionisation of modified bismethylene-adamantane (BMA) molecules where there is an electron transfer between the two π bonds. We have shown that the nuclear motion significantly affects the electron dynamics after a few fs when the electronic states involved are close in energy. We have also demonstrated how the non-stationary electronic wave packet determines the nuclear motion, more precisely the asymmetric stretching of the two π bonds, illustrating “charge-directed reactivity”. Taking into account the nuclear wave packet width results in the dephasing of electron dynamics with a half-life of 8 fs; this eventually leads to the equal delocalisation of the hole density over the two methylene groups and thus symmetric bond lengths.
On the mechanism of electrochemical vesicle cytometry: chromaffin cell vesicles and liposomes
Authors: Lovrić Jelena , Najafinobar Neda , Dunevall Johan , Majdi Soodabeh , Svir Irina , Oleinick Alexander , Amatore Christian , Ewing Andrew G.
Published: May 2016

The mechanism of mammalian vesicle rupture onto the surface of a polarized carbon fiber microelectrode during electrochemical vesicle cytometry is investigated. It appears that following adsorption to the surface of the polarized electrode, electroporation leads to the formation of a pore at the interface between a vesicle and the electrode and this is shown to be potential dependent. The chemical cargo is then released through this pore to be oxidized at the electrode surface. This makes it possible to quantify the contents as it restricts diffusion away from the electrode and coulometric oxidation takes place. Using a bottom up approach, lipid-only transmitter-loaded liposomes were used to mimic native vesicles and the rupture events occurred much faster in comparison with native vesicles. Liposomes with added peptide in the membrane result in rupture events with a lower duration than that of liposomes and faster in comparison to native vesicles. Diffusional models have been developed and suggest that the trend in pore size is dependent on soft nanoparticle size and diffusion of the content in the nanometer vesicle. In addition, it appears that proteins form a barrier for the membrane to reach the electrode and need to move out of the way to allow close contact and electroporation. The protein dense core in vesicles matrixes is also important in the dynamics of the events in that it significantly slows diffusion through the vesicle.
A chemical–biological similarity-based grouping of complex substances as a prototype approach for evaluating chemical alternatives
Authors: Grimm Fabian A. , Iwata Yasuhiro , Sirenko Oksana , Chappell Grace A. , Wright Fred A. , Reif David M. , Braisted John , Gerhold David L. , Yeakley Joanne M. , Shepard Peter , Seligmann Bruce , Roy Tim , Boogaard Peter J. , Ketelslegers Hans B. , Rohde Arlean M. , Rusyn Ivan
Published: May 2016

An experimental and computational approach to categorizing UVCBs according to chemical and biological similarities.
3D-printing of transparent bio-microfluidic devices in PEG-DA
Authors: Urrios Arturo , Parra-Cabrera Cesar , Bhattacharjee Nirveek , Gonzalez-Suarez Alan M. , Rigat-Brugarolas Luis G. , Nallapatti Umashree , Samitier Josep , DeForest Cole A. , Posas Francesc , Garcia-Cordero José L. , Folch Albert
Published: May 2016

The 3D-printed devices are highly transparent and cells can be cultured on PEG-DA-250 prints for several days.
Effect of surface modification by coating thioacetamide on the performance of ZnO-based dye-sensitized solar cells
Authors: Xie Yahong , Hu Jing , Bai Te , Zhou Xiaofeng , Yang Jianya
Published: May 2016

We coated thioacetamide on the surface of ZnO and a photoelectric conversion efficiency of 8.28% for ZnO-based dye-sensitized solar cells was achieved.
Synthesis and solid-state structures of gold(i) complexes of diphosphines
Authors: Molitor Sebastian , Mahler Christoph , Gessner Viktoria H.
Published: May 2016

A series of diphosphine bis(gold) complexes were synthesised and the importance of aurophilic interactions for their structure formation was studied.
A unique annulation of 7-azaindoles with alkenyl esters to produce π-conjugated 7-azaindole derivatives
Authors: Li Shuai-Shuai , Liu Chen-Fei , Xia Ying-Qi , Li Wei-Huan , Zhang Guo-Tai , Zhang Xiao-Mei , Dong Lin
Published: May 2016

Rhodium(iii)-catalyzed N-directed ortho C–H activation and subsequent roll-over C–H activation represents an important strategy to synthesize fused polycyclic compounds.
Asymmetric synthesis of crambescin A–C carboxylic acids and their inhibitory activity on voltage-gated sodium channels
Authors: Nakazaki Atsuo , Nakane Yoshiki , Ishikawa Yuki , Yotsu-Yamashita Mari , Nishikawa Toshio
Published: May 2016

Both enantiomers of crambescin A–C carboxylic acids were synthesized via Katsuki asymmetric epoxidation and bromocation-triggered cascade cyclization.
α-Regioselective [3 + 2] annulations with Morita–Baylis–Hillman carbonates of isatins and 2-nitro-1,3-enynes
Authors: Ran Guang-Yao , Wang Pan , Du Wei , Chen Ying-Chun
Published: May 2016

An α-regioselective asymmetric [3 + 2] annulation reaction with Morita–Baylis–Hillman carbonates of isatins and (E)-2-nitro-1,3-enynes catalysed by cinchona-derived amines has been developed.
A modified UNIFAC-ZM model and phase equilibrium prediction of silicone polymers with ABE solution
Authors: Xia Yang , Wu Zhen , Lu Bingxiong , Wang Tao , Li Jiding
Published: May 2016

Modification of the UNIFAC-ZM model was made with consideration of temperature effect on group interaction. The new model agreed with experimental results of infinite dilution activity coefficient well and could be applied for the prediction of phase equilibrium of PDMS.
Intraarterial gelation of injectable cationic pH/temperature-sensitive radiopaque embolic hydrogels in a rabbit hepatic tumor model and their potential application for liver cancer treatment
Authors: Huynh Cong Truc , Nguyen Quang Vinh , Lym Jae Seung , Kim Bong Sup , Huynh Dai Phu , Jae Hwan Jun , Kim Young Il , Lee Doo Sung
Published: May 2016

Radiopaque embolic solutions employing cationic poly(amino ester urethane)-based copolymers are injected into a rabbit hepatic tumor artery and form hydrogels in response to local temperature and pH for chemoembolization.
Effect of biaxial tensile extension on superhydrophobicity of rayon knitted fabrics
Authors: Kim Hey-sang , Park Chung Hee
Published: May 2016

Superhydrophobicity is generally dependent on a material's surface energy and surface roughness, which controls the formation of a stable composite interface with air pockets between the solid substrate and liquid.
One-step preparation of CdS-modified mesoporous titanate nanobelts and their application as high-performance cationic dye adsorbents
Authors: Liu Hongwei , Zhang Lu , Asif Muhammad , Xiao Fei , Xiao Junwu , Liu Hongfang
Published: May 2016

CdS-modified mesoporous titanate nanobelts (CTNS) were prepared successfully by one step, using TiO2 nanobelts and CdS quantum dots, and applied as an adsorbent for the first time for the removal of typical cationic dyes.
Performance and characterization of a non-sintered zeolite porous filter for the simultaneous removal of nitrogen and phosphorus in a biological aerated filter (BAF)
Authors: Bao Teng , Chen Tianhu , Wille Marie-Luise , Chen Dong , Wu Wentao , Frost Ray L.
Published: May 2016

A novel non-sintered zeolite porous filter (ZPF) and commercially available ceramsite (CAC) are used to investigate the simultaneous removal of nitrogen and phosphorus from city wastewater treated by biological aerated filter (BAF) reactors.
Organophosphorous surfactant-assistant synthesis of SAPO-34 molecular sieve with special morphology and improved MTO performance
Authors: Wang Chan , Yang Miao , Zhang Wenna , Su Xiong , Xu Shutao , Tian Peng , Liu Zhongmin
Published: May 2016

SAPO-34s with special morphologies have been synthesized by using a self-designed organophosphorous surfactant and various microporous templates. The prepared SAPO-34s were evaluated by the MTO reaction, which showed improved catalytic performance.
Stability enhancement in organic solar cells by incorporating V2O5nanoparticles in the hole transport layer
Authors: Rafique Saqib , Abdullah Shahino Mah , Mahmoud Waleed E. , Al-Ghamdi Attieh A. , Sulaiman Khaulah
Published: May 2016

The synthesis of vanadium pentaoxide (V2O5) nanoparticles by a hydrothermal method and their utilization in a PEDOT:PSS buffer layer in a PCDTBT:PC71BM device structure is demonstrated.
Effect of ions on sorption of tylosin on clay minerals
Authors: Zhang Qian , Shu Xiaohua , Guo Xuetao , Mo Deqing , Wei Shiguang , Yang Chen
Published: May 2016

Tylosin sorption on three ion-exchanged montmorillonites indicated that hydrogen bond interactions were more important than cation exchange in the montmorillonite interlayer.
Mesoporous In2O3nanofibers assembled by ultrafine nanoparticles as a high capacity anode for Li-ion batteries
Authors: Zhang Yong , Jiang Chunhai , Zhuang Shuxin , Lu Mi , Cai Yongcan
Published: May 2016

As a lithium storage material, In2O3has been hindered by its rapid capacity degradation due to the large volume change during the repeated lithiation and delithiation process, although an initial discharge capacity of more than 1600 mA h g−1.
Carboxylated graphene–TiO2 hybrids as multifunctional materials: from photocatalysis to peroxidase alternatives
Authors: Sarro M. , Cerruti M. , Calza P. , Anfossi L.
Published: May 2016

Hybrid materials with multifunctional properties were synthetized by coupling graphene nanoplatelets modified with carboxylic groups to TiO2 and applied as photocatalyst and as tracers of the presence of a model antigen in immunochemical assays.
Modified photoanodes by amino-containing phosphonate self-assembled monolayers to improve the efficiency of dye-sensitized solar cells
Authors: Lin Chun-Chu , Cho Chun-Pei
Published: May 2016

Surface modification by selected molecules to form self-assembled monolayers (SAMs) on the surface of TiO2 electrodes could lower the energy barrier of electron transfer and improve DSSC performance efficiently.
The formation and mechanism of nano-monocrystalline γ-Fe2O3 with graphene-shell for high-performance lithium ion batteries
Authors: Hu Jiangtao , Li Wen , Liu Chaokun , Tang Hanting , Liu Tongchao , Guo Hua , Song Xiaohe , Zheng Jiaxin , Liu Yidong , Duan Yandong , Pan Feng
Published: May 2016

We have synthesized nano-monocrystalline γ-Fe2O3 coated with graphene having high rate performance for lithium ion batteries.
A novel FTIR-based approach to evaluate the interactions between lignocellulosic inhibitory compounds and their effect on yeast metabolism
Authors: Favaro Lorenzo , Corte Laura , Roscini Luca , Cagnin Lorenzo , Tiecco Matteo , Colabella Claudia , Berti Antonio , Basaglia Marina , Cardinali Gianluigi , Casella Sergio
Published: May 2016

FTIR analysis revealed antagonistic effects between lignocellulosic inhibitory compounds through the metabolomic alterations induced on differentS. cerevisiaestrains.
Broadband enhancement in absorption cross-section of N719 dye using different anisotropic shaped single crystalline silver nanoparticles
Authors: Tanvi Tanvi , Mahajan Aman , Bedi R. K. , Kumar Subodh , Saxena Vibha , Singh Ajay , Aswal D. K.
Published: May 2016

Schematic representing broadband enhancement in absorption cross-section of N719 dye using different anisotropic shaped single crystalline silver nanoparticles.
Membrane aeration as an energy-efficient method for supplying oxygen to microbial fuel cells
Authors: Yang Yuli , Li Xiaojin , Yang Xiaoli , He Zhen
Published: May 2016

Membrane aeration consumes less energy and enhances coulombic efficiency compared to diffused aeration in a microbial fuel cell.
Four new meridamycin congeners from Streptomyces sp. SR107
Authors: Liu Mengyujie , Lu Chunhua , Shen Yuemao
Published: May 2016

Meridamycin and its naturally occurring analog normeridamycin are non-immunosuppressive macrocyclic polyketides with potent neuroprotective activity in dopaminergic neurons.
Enantioselective synthesis of Iboga alkaloids and vinblastine via rearrangements of quaternary ammoniums
Authors: Zhang Yun , Xue Yibin , Li Gang , Yuan Haosen , Luo Tuoping
Published: May 2016

We present an efficient and unified strategy for the enantioselective syntheses of variousibogaalkaloids and vinblastine, involving gold-catalyzed oxidation and Stevens rearrangement. New vinblastine analogs were prepared by our 10-step synthesis.
Assemblies of covalently cross-linked nanosheets of MoS2and of MoS2–RGO: synthesis and novel properties
Authors: Pramoda K. , Gupta Uttam , Ahmad Irshad , Kumar Ram , Rao C. N. R.
Published: May 2016

Covalent assemblies of MoS2and MoS2–RGO are synthesized by Sonogashira coupling, which exhibit high CO2and H2uptake as well as enhanced hydrogen evolution activity due to generated pores and more exposed edges.
Aerosol synthesis of shape-controlled template particles: a route to Ta3N5 nanoplates and octahedra as photocatalysts
Authors: Fu Jie , Skrabalak Sara E.
Published: May 2016

Metal oxynitrides and nitrides are important materials for use as photocatalysts due to their ability to absorb visible light in comparison to their oxide counterparts.
Facile formation of a nanostructured NiP2@C material for advanced lithium-ion battery anode using adsorption property of metal–organic framework
Authors: Li Gaihua , Yang Hao , Li Fengcai , Du Jia , Shi Wei , Cheng Peng
Published: May 2016

Utilizing the adsorption properties of MOFs, a nanostructured NiP2@C was successfully synthesized, which exhibited enhanced capability for lithium storage in terms of both the reversible specific capacity and high-rate performance.
One-pot formation of ultra-thin Ni/Co hydroxides with a sheet-like structure for enhanced asymmetric supercapacitors
Authors: Ye Lin , Zhao Lijun , Zhang Hang , Zhang Bo , Wang Huiyuan
Published: May 2016

Ragone plot of the Ni/Co hydroxides (Ni1Co2)//AC device.
High performance of stretchable carbon nanotube–polypyrrole fiber supercapacitors under dynamic deformation and temperature variation
Authors: Guo F. M. , Xu R. Q. , Cui X. , Zhang L. , Wang K. L. , Yao Y. W. , Wei J. Q.
Published: May 2016

Fiber-shaped supercapacitors (FSSCs) are fabricated from CNT–PPy composite networks. The FSSCs exhibit outstanding capacitive performance with a high specific capacitance of 69 F g−1. The FSSCs are stable and reliable under static and dynamic stretching, and wide temperature variation.
The mixed alloyed chemical composition of chloro-(chloro)n-boron subnaphthalocyanines dictates their physical properties and performance in organic photovoltaic devices
Authors: Dang Jeremy D. , Josey David S. , Lough Alan J. , Li Yiying , Sifate Alaa , Lu Zheng-Hong , Bender Timothy P.
Published: May 2016

We have determined that chloro-boron subnaphthalocyanine (Cl-BsubNc) is a mixture of products with random amounts of chlorination in the bay position. We have developed chemical processes to varying the amount of chlorination.
Surface and interface engineering for organic–inorganic composite membranes
Authors: Yang Hao-Cheng , Hou Jingwei , Chen Vicki , Xu Zhi-Kang
Published: May 2016

This review provides a comprehensive understanding of the surfaces and interfaces in fabrication, regulation and applications of organic–inorganic composite membranes.
Te-Doped Cu2Se nanoplates with a high average thermoelectric figure of merit
Authors: Yang Lei , Chen Zhi-Gang , Han Guang , Hong Min , Huang Liqing , Zou Jin
Published: May 2016

Te-doped Cu2Se nanostructures with a high averageZTvalue for Cu2Se0.98Te0.02.
Nitrogen-doped graphene guided formation of monodisperse microspheres of LiFePO4 nanoplates as the positive electrode material of lithium-ion batteries
Authors: Zhou Yingke , Lu Jiming , Deng Chengji , Zhu Hongxi , Chen George Z. , Zhang Shaowei , Tian Xiaohui
Published: May 2016

Three-dimensional porous composite microspheres of LiFePO4 and nitrogen-doped graphene have been synthesized by a solvothermal process coupled with subsequent calcination.
Zwitterionic nanocomposite hydrogels as effective wound dressings
Authors: Huang Kang-Ting , Fang Yun-Lung , Hsieh Pai-Shan , Li Chun-Chang , Dai Niann-Tzyy , Huang Chun-Jen
Published: May 2016

Zwitterionic poly(sulfobetaine acrylamide) (pSBAA) nanocomposite hydrogels were synthesized and implemented as effective chronic wound dressings.
Red blood cell membrane-mediated fusion of hydrophobic quantum dots with living cell membranes for cell imaging
Authors: Guo Xi , Zhang Yanwen , Liu Jianbo , Yang Xiaohai , Huang Jin , Li Li , Wan Lan , Wang Kemin
Published: May 2016

A biomimetic route to fusion of hydrophobic quantum dots (QDs) with living cells for membrane imaging was proposed. Red blood cell membrane lipids acted as both an efficient surfactant to phase-transfer QDs and a fusion reagent to facilitate fusion with cell membranes.
Ultrafast charge carrier dynamics in CH3NH3PbI3: evidence for hot hole injection into spiro-OMeTAD
Authors: Brauer Jan C. , Lee Yong Hui , Nazeeruddin Mohammad Khaja , Banerji Natalie
Published: May 2016

Hybrid organic–inorganic metal perovskites have emerged as highly promising materials for solar energy conversion. In this study the influence of excess energy on the initial photo-products in CH3NH3PbI3, as well as the hole injection into spiro-OMeTAD have been investigated.
Aerosol-assisted fabrication of tin-doped indium oxide ceramic thin films from nanoparticle suspensions
Authors: Nirmal Peiris T. A. , Ghanizadeh S. , Jayathilake D. S. Y. , Hutt D. A. , Wijayantha K. G. U. , Conway P. P. , Southee D. J. , Parkin I. P. , Marchand P. , Darr J. A. , Carmalt C. J.
Published: May 2016

The conductivity and optical transmission of ITO thin films, produced from nanoparticle suspensions, are improved by microwave post annealing.
Synthesis and EMW absorbing properties of nano SiC modified PDC–SiOC
Authors: Duan Wenyan , Yin Xiaowei , Ye Fang , Li Quan , Han Meikang , Liu Xiaofei , Cai Yanzhi
Published: May 2016

Nano SiC modified silicon oxycarbide (n-SiC/SiOC) ceramics had special microstructure and phase composition that can lead to electric dipole polarization and interfacial scattering which eventually resulted in the strong absorption capability of n-SiC/SiOC.
Power-efficient solution-processed red organic light-emitting diodes based on an exciplex host and a novel phosphorescent iridium complex
Authors: Liu Xuejing , Yao Bing , Zhang Zilong , Zhao Xiaofei , Zhang Baohua , Wong Wai-Yeung , Cheng Yanxiang , Xie Zhiyuan
Published: May 2016

A novel red heteroleptic iridium complex, Ir(DPA-Flpy-CF3)2acac, was synthesized and whose corresponding solution-processed PhOLED shows a record power efficiency of 44.5 lm W−1 with CIE coordinates of (0.64, 0.36).
Enhancing exciton diffusion in porphyrin thin films using peripheral carboalkoxy groups to influence molecular assembly
Authors: Kaushal Meesha , Ortiz Angy L. , Kassel Jennifer A. , Hall Nikolas , Lee Taesoo D. , Singh Gaurav , Walter Michael G.
Published: May 2016

The effects of molecular arrangement and orientation on the singlet exciton diffusion properties of carboalkoxyphenylporphyrins were investigated in solution-cast thin films.
Equivalent hyperbolic range model for synthetic aperture radar with curved track
Authors: Li Zhenyu , Liang Yi , Xing Mengdao , Gao Yuexin , Chen Jianlai
Published: May 2016

In the imagery of synthetic aperture radar with curved track, the traditional hyperbolic range model (HRM) is inaccurate due to the existence of acceleration. Thus, the traditional imaging algorithms of high precision based on HRM such as Omega‐K algorithm are no longer available. For this problem, an equivalent HRM which can precisely take the curved track into account is proposed. Then, Omega‐K algorithm with some refinements based on this new range model could be used. Simulation results validate the effectiveness of the proposed range model.
Multi‐user interference in a non‐line‐of‐sight ultraviolet communication network
Authors: Song Peng , Ke Xizheng , Song Fei , Zhao Taifei
Published: May 2016

On the basis of non‐line‐of‐sight (NLOS) multiple‐scattering channel characteristic of wireless ultraviolet (UV), the authors designed a UV transmit–receive link model and discussed many aspects of this model. The model is developed by a multiple‐scattering Monte Carlo method. They focus on the performance study of NLOS UV communication system with multi‐user interference. Numerical simulations are conducted for some application scenarios, where various parameters are changed in the three‐dimensional space such as elevation angle of transmitter and receiver, field‐of‐view angle, full‐beam angle and so on. System performance is analysed with simulation results including path loss, signal‐to‐interference ratio and probability of error (Pe). The results show that reasonable parameter configuration can reduce Pe and improve the performance of communication system.
Robust beamforming design for multiple‐input–single‐output secrecy multicasting systems with simultaneous wireless information and power transmission
Authors: Zhu Zhengyu , Chu Zheng , Wang Zhongyong , Cui Jianhua
Published: May 2016

In this study, the authors study simultaneous wireless information and power transfer for multiuser multiple‐input–single‐output secure multicasting channels with imperfect channel state information. First, a robust secure beamforming design is considered, where the transmit power is minimised subject to the secrecy rate outage probability constraint for legitimate users and the harvested energy outage probability constraint for energy harvesting receivers. The original problem is non‐convex due to the presence of the probabilistic constraints. By utilising Bernstein‐type inequalities, the authors transform the outage constraints into the deterministic forms. In order to identify a local optimal rank‐one solution, the authors propose an efficient approach based on a constrained concave convex procedure method to convert the original problem into a sequence of convex programming problems. Finally, simulation results are provided to validate the performance of the proposed design methods.
Effect of channel correlation on multi‐hop data transmission over power lines with decode‐and‐forward relays
Authors: Dubey Ankit , Mallik Ranjan K.
Published: May 2016

The authors presents a study of the effect of correlation among the multi‐hop path gains on the average channel capacity and the outage performance of a power line communication system equipped with decode‐and‐forward relays. The path gain of each hop follows a log‐normal distribution and the joint density is modelled by a multivariate log‐normal distribution with exponential correlation. A distance dependent signal attenuation factor is added to the channel model to incorporate the effect of physical distance between the nodes. Furthermore, a Gaussian mixture (Bernoulli‐Gaussian) noise is included in the system model to analyse the effect of impulsive noise together with thermal noise. Approximate closed‐form expressions for the end‐to‐end average channel capacity and the outage probability are derived. Numerical results showing the impact of the amount of correlation, the number of hops, the impulsive noise power, and the spread of the average power of the path gains on the performance are presented. The results show that for a fixed transmit power and end‐to‐end distance between source and destination, the performance improves with increasing number of hops; however, the amount of improvement reduces with increasing channel correlation.
Disruption‐resilient bundle delivery mechanism in space DTNs with partial segments aggregation
Authors: Jiang Fu , Yang Zhihua , Li Yunhe
Published: May 2016

In space disruption‐tolerant networks (DTNs), a cessation resulting from a sudden link failure may occur during bundle transfer, which could introduce additional delay and probably lead to inefficient exploiting of precious successive contacts with current version of typical bundle protocol. Although the DTN architecture provides a preliminary idea – bundle reactive fragmentation to alleviate these problems, both it and the relevant works involve little on the modification to packet format, which supports fragmentation and reassembly. Moreover, most studies in the context of reactive fragmentation bases on a premise that routing header is received before connection breakdown, which would lack generality. In this study, without the premise, the author propose an expedited mechanism with specific packet format's modification to handle an unexpected disruption, through which extra waiting‐time for recovery of the interrupted transfer could be efficiently avoided and thus achieving fast forwarding at intermediate node. The simulation results confirm that the proposed scheme can effectively reduce bundle delivery time, without introducing significant extra overheads with the respect of the well‐defined metric of wasted transmission effort.
Dimensioning methodology for energy storage devices and wave energy converters supplying isolated loads
Authors: Lafoz Marcos , Blanco Marcos , Beloqui Lucia , Navarro Gustavo , Moreno‐Torres Pablo
Published: May 2016

One of the big issues ocean‐wave energy faces nowadays is the oscillation of the generated power. Among others, energy storage is a solution that has been widely proposed and validated for an adequate grid or isolated load integration. However, the unpredictability of ocean waves may pose a challenge when specifying the energy storage system (ESS) technology and specifications, especially in the case of stand‐alone operation. This study presents a suitable methodology for the design of a certain wave energy converter (WEC) and the calculation of a certain stochastic model of the latter necessary for the subsequent sizing of the ESS. As a result, the storage system is defined in terms of energy, power and type of technology for the specific WEC and chosen location. The problem is accomplished in this study describing systematically the method and solving a particular example of the design of a wave converter in the Gulf of Mexico.
Size‐controlled synthesis of silver nanoparticles from silver mirror reaction in toluene
Authors: Wang Xin , Zhao Zhe , Ou Dingrong , Tu Baofeng , Cui Daan , Wei Xuming , Cheng Mojie
Published: May 2016

Size‐controlled silver nanoparticles (Ag NPs) with a size of 2–15 nm have been synthesised from silver (Ag) mirror reaction in toluene, which refers to reduction of Ag precursor (Ag–dodecylamine complexes solution) by acetaldehyde (CH3CHO) in the presence of oleic acid (OLA). In this synthesis, the size of Ag NPs was finely tuned by just varying the Ag precursor concentrations (cAg). The addition of OLA can play an important role in stabilising the emerging Ag nuclei. With the OLA/Ag molar ratio at 3:1, the adsorption layer of enough OLA on the surface of the emerging Ag nuclei prevented the direct contact between Ag+ ions and Ag nuclei, and Ag nuclei grew up to their final size by the aggregation mechanism.
Endovascular Treatment of Extracranial Internal Carotid Pseudoaneurysm: Description of Three Cases
Authors: Giorgianni Andrea , Pellegrino Carlo , Micieli Camilla , Mercuri Anna , Minotto Renzo , Baruzzi Fabio , Valvassori Luca
Published: May 2016

The aim of this study is to explore the possibility of endovascular treatment of internal carotid artery pseudoaneurysm (PSA). These lesions are difficult to treat with a surgical approach, especially if they are located extracranially and close to the skull base. Endovascular stent placement in symptomatic and unstable extracranial internal carotid PSA was found to be safe and effective. Depending on hemodynamic aspects, complete local exclusion of aneurysmal formation is achieved in few months. We present three patients with carotid dissection and PSA formation that have been successfully treated by stent placement.
Vibration–rotation spectroscopic database on acetylene, X˜1Σg+ (12C2H2)
Authors: Amyay B. , Fayt A. , Herman M. , Vander Auwera J.
Published: May 2016

A complete set of calculated vibration–rotation energies of 12C2H2 (X˜1Σg+) is provided for all vibrational states up to 13 000 cm−1 and some at higher energies, with rotational (J) and vibrational angular momentum (l) quantum numbers such that 0 ≤ J ≤ 100 and 0 ≤ |l| ≤ 20, respectively. The calculation is performed using a global effective Hamiltonian and related spectroscopic constants from the literature [B. Amyay et al., J. Mol. Spectrosc. 267, 80 (2011)], based on the polyad model. The numerical values of all related polyad matrix elements are also provided. The model and equations for the Hamiltonian matrix elements are gathered. The experimental acetylene database used for determining the parameters is listed.
Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu2Se as an example
Authors: Qiu Wujie , Lu Ping , Yuan Xun , Xu Fangfang , Wu Lihua , Ke Xuezhi , Liu Huili , Yang Jiong , Shi Xun , Chen Lidong , Yang Jihui , Zhang Wenqing
Published: May 2016

Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu2Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu2Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu2Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-like layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu2Se at increasing temperature. Those are all consistent with experimental observations.
A search for manifestation of two types of collective excitations in dynamic structure of a liquid metal: Ab initio study of collective excitations in liquid Na
Authors: Bryk Taras , Wax J.-F.
Published: May 2016

Using a combination of ab initio molecular dynamics and several fit models for dynamic structure of liquid metals, we explore an issue of possible manifestation of non-acoustic collective excitations in longitudinal dynamics having liquid Na as a case study. A model with two damped harmonic oscillators (DHOs) in time domain is used for analysis of the density-density time correlation functions. Another similar model with two propagating contributions and three lowest exact sum rules is considered, as well as an extended hydrodynamic model known as thermo-viscoelastic one which permits two types of propagating modes outside the hydrodynamic region to be used for comparison with ab initio obtained time correlation functions and calculations of dispersions of collective excitations. Our results do not support recent suggestions that, even in simple liquid metals, non-hydrodynamics transverse excitations contribute to the longitudinal collective dynamics and can be detected as a DHO-like spectral shape at their transverse frequency. We found that the thermo-viscoelastic dynamic model permits perfect description of the density-density and current-current time correlation functions of the liquid Na in a wide range of wave numbers, which implies that the origin of the non-hydrodynamic collective excitations contributing to longitudinal dynamics can be short-wavelength heat waves.
A Landau-de Gennes theory for hard colloidal rods: Defects and tactoids
Authors: Everts J. C. , Punter M. T. J. J. M. , Samin S. , van der Schoot P. , van Roij R.
Published: May 2016

We construct a phenomenological Landau-de Gennes theory for hard colloidal rods by performing an order parameter expansion of the chemical-potential dependent grand potential. By fitting the coefficients to known results of Onsager theory, we are not only able to describe the isotropic-nematic phase transition as function of density, including the well-known density jump, but also the isotropic-nematic planar interface. The resulting theory is applied in calculations of the isotropic core size in a radial hedgehog defect, the density dependence of linear defects of hard rods in square confinement, and the formation of a nematic droplet in an isotropic background.
Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6
Authors: Malli Gulzari L.
Published: May 2016

The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac–Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (Oh) tungsten hexacarbonyl W(CO)6. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.33 eV, respectively. The relativistic contribution of ∼3.4 eV to the atomization energy of W(CO)6 is fairly significant. The DF and NR energy for the reaction W + 6CO → W(CO)6 is calculated as −7.90 and −8.86 eV, respectively. The mean bond energy predicted by our NR and DF calculations is 142.5 kJ/mol and 177.5 kJ/mol, respectively, and our predicted DF mean bond energy is in excellent agreement with the experimental value of 179 kJ/mol quoted in the literature. The relativistic effects contribute ∼35 kJ/mol to the mean bond energy and the calculated BSSE is 1.6 kcal/mol, which indicates that the triple zeta basis set used here is fairly good. The mean bond energy and the atomization energy calculated in our DFBG SCF calculations, which include variationally both the relativistic and magnetic Breit effects, is 157.4 kJ/mol and 68.84 eV, respectively. The magnetic Breit effects lead to a decrease of ∼20 kJ/mol and ∼4.9 eV for the mean bond energy and atomization energy, respectively, for W(CO)6. Our calculated magnetic Breit interaction energy of −9.79 eV for the energy of reaction (ΔE) for W + 6CO → W(CO)6 is lower by ∼1.90 eV as compared to the corresponding DF value (ΔE) and contributes significantly to the ΔE. A detailed discussion is presented of electronic structure, bonding, and molecular energy levels at various levels of theory for W(CO)6.
Simultaneous measurement of heat capacity and internal relaxation time
Authors: Nagasawa Mitsuharu
Published: May 2016

A new steady-state method is proposed to simultaneously measure the heat capacity and internal relaxation time using superimposed constant and square-wave power. This method is appropriate for small sample systems with low thermal conductance. The accuracies of the heat capacity and internal relaxation time are almost the same as those determined using other similar methods, but correction for the effect of internal relaxation on the heat capacity is more flexible. The thermal diffusivity and thermal conductivity are also simultaneously determined for rod- and slab-shaped samples. We demonstrate the method for small slabs of synthetic silica in the 80–320 K temperature range.
Optical activity of chirally distorted nanocrystals
Authors: Tepliakov Nikita V. , Baimuratov Anvar S. , Baranov Alexander V. , Fedorov Anatoly V. , Rukhlenko Ivan D.
Published: May 2016

We develop a general theory of optical activity of semiconductor nanocrystals whose chirality is induced by a small perturbation of their otherwise achiral electronic subsystems. The optical activity is described using the quantum-mechanical expressions for the rotatory strengths and dissymmetry factors introduced by Rosenfeld. We show that the rotatory strengths of optically active transitions are decomposed on electric dipole and magnetic dipole contributions, which correspond to the electric dipole and magnetic dipole transitions between the unperturbed quantum states. Remarkably, while the two kinds of rotatory strengths are of the same order of magnitude, the corresponding dissymmetry factors can differ by a factor of 105. By maximizing the dissymmetry of magnetic dipole absorption one can significantly enhance the enantioselectivity in the interaction of semiconductor nanocrystals with circularly polarized light. This feature may advance chiral and analytical methods, which will benefit biophysics, chemistry, and pharmaceutical science. The developed theory is illustrated by an example of intraband transitions inside a semiconductor nanocuboid, whose rotatory strengths and dissymmetry factors are calculated analytically.
Quantum state-resolved, bulk gas energetics: Comparison of theory and experiment
Authors: McCaffery Anthony J.
Published: May 2016

Until very recently, the computational model of state-to-state energy transfer in large gas mixtures, introduced by the author and co-workers, has had little experimental data with which to assess the accuracy of its predictions. In a novel experiment, Alghazi et al. [Chem. Phys. 448, 76 (2015)] followed the equilibration of highly vibrationally excited CsH(D) in baths of H2(D2) with simultaneous time- and quantum state-resolution. Modal temperatures of vibration, rotation, and translation for CsH(D) were obtained and presented as a function of pump-probe delay time. Here the data from this study are used as a test of the accuracy of the computational method, and in addition, the consequent changes in bath gas modal temperatures, not obtainable in the experiment, are predicted. Despite large discrepancies between initial CsH(D) vibrational states in the experiment and those available using the computational model, the quality of agreement is sufficient to conclude that the model’s predictions constitute at least a very good representation of the overall equilibration that, for some measurements, is very accurate.
Stable compositions and geometrical structures of titanium oxide cluster cations and anions studied by ion mobility mass spectrometry
Authors: Ohshimo Keijiro , Norimasa Naoya , Moriyama Ryoichi , Misaizu Fuminori
Published: May 2016

Geometrical structures of titanium oxide cluster cations and anions have been investigated by ion mobility mass spectrometry and quantum chemical calculations based on density functional theory. Stable cluster compositions with respect to collision induced dissociation were also determined by changing ion injection energy to an ion drift cell for mobility measurements. The TinO2n−1+ cations and TinO2n− anions were predominantly observed at high injection energies, in addition to TinO2n+ for cations and TinO2n+1− for anions. Collision cross sections of TinO2n+ and TinO2n+1− for n = 1-7, determined by ion mobility mass spectrometry, were compared with those obtained theoretically as orientation-averaged cross sections for the optimized structures by quantum chemical calculations. All of the geometrical structures thus assigned have three-dimensional structures, which are in marked contrast with other oxides of late transition metals. One-oxygen atom dissociation processes from TinO2n+ and TinO2n+1− by collisions were also explained by analysis of spin density distributions.
Broadband and stable acoustic vortex emitter with multi-arm coiling slits
Authors: Jiang Xue , Zhao Jiajun , Liu Shi-lei , Liang Bin , Zou Xin-ye , Yang Jing , Qiu Cheng-Wei , Cheng Jian-chun
Published: May 2016

We present the analytical design and experimental realization of a scheme based on multi-arm coiling slits to generate the stable acoustic vortices in a broadband. The proposed structure is able to spiral the acoustic wave spatially and generate the twisted acoustic vortices with invariant topological charge for a long propagation distance. Compared with conventional methods which require the electronic control of a bulky loudspeaker, this scheme provides an effective and compact solution to generate acoustic vortices with controllable topological charge in the broadband, which offers more initiatives in the demanding applications.
On the existence of bifocal heteroclinic cycles in a class of four-dimensional piecewise affine systems
Authors: Wu Tiantian , Yang Xiao-Song
Published: May 2016

Based on mathematical analysis, this paper provides a methodology to ensure the existence of heteroclinic cycles in a class of four-dimensional piecewise affine systems. In addition, examples are provided to illustrate the effectiveness of the method.
Predicting the optimized thermoelectric performance of MgAgSb
Authors: Sheng C. Y. , Liu H. J. , Fan D. D. , Cheng L. , Zhang J. , Wei J. , Liang J. H. , Jiang P. H. , Shi J.
Published: May 2016

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of α-MgAgSb. Our calculations demonstrate that only when an appropriate exchange-correlation functional is chosen can we correctly reproduce the semiconducting nature of this compound. By fine tuning the carrier concentration, the thermoelectric performance of α-MgAgSb can be significantly optimized, which exhibits a strong temperature dependence and gives a maximum ZT value of 1.7 at 550 K. We also provide a simple map by which one can efficiently find the best doping atoms and optimal doping content.
Robust Fabry–Perot interference in dual-gated Bi2Se3 devices
Authors: Finck A. D. K. , Kurter C. , Huemiller E. D. , Hor Y. S. , Van Harlingen D. J.
Published: May 2016

We study Fabry–Perot interference in hybrid devices, each consisting of a mesoscopic superconducting disk deposited on the surface of a three-dimensional topological insulator. Such structures are hypothesized to contain protected zero modes known as Majorana fermions bound to vortices. The interference manifests as periodic conductance oscillations of magnitude ∼0.1 e2/h. These oscillations show no strong dependence on bulk carrier density or sample thickness, suggesting that they result from phase coherent transport in surface states. However, the Fabry–Perot interference can be tuned by both top and back gates, implying strong electrostatic coupling between the top and bottom surfaces of topological insulator.