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https://www.readbyqxmd.com/read/28926232/prediction-errors-of-molecular-machine-learning-models-lower-than-hybrid-dft-error
#1
Felix A Faber, Luke Hutchison, Bing Huang, Justin Gilmer, Samuel S Schoenholz, George E Dahl, Oriol Vinyals, Steven Kearnes, Patrick F Riley, O Anatole von Lilienfeld
We investigate the impact of choosing regres- sors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out- of-sample errors as a function of training set size with up to ∼118k distinct molecules. Molecular structures and properties at hybrid density functional theory (DFT) level of theory come from the QM9 database [Ramakrishnan et al, Scientific Data 1 140022 (2014)] and include enthalpies and free energies of atomization , HOMO/LUMO energies and gap, dipole moment, polarizability, zero point vibrational energy, heat capacity and the highest fundamental vibrational frequency...
September 19, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28925492/detection-of-hereditary-hearing-loss-gene-by-dna-microarray
#2
G-Y Han, Z Xu, Q-S Li, H-Y Shen, W Zhang, J Liang
OBJECTIVE: Screening genes in patients suffering clinically sporadic deafness, using DNA microarray, and evaluating the application value of the clinical detection. PATIENTS AND METHODS: DNA extracted from patients' venous blood was amplified by PCR, and hybridization was carried out in a myriad class clean room. Nine mutation sites of four deaf genes commonly seen in Chinese people were tested. RESULTS: Among 24 patients, 7 cases with mutations were detected, with a positive rate of 29...
August 2017: European Review for Medical and Pharmacological Sciences
https://www.readbyqxmd.com/read/28921773/performance-of-aneuploid-backcross-hybrids-between-the-crop-brassica-napus-and-its-wild-relative-b-rapa
#3
Tom J de Jong, Karla Escobedo Quevedo, Karin C A M van der Veen-van Wijk, Mahmoud Moshgani
Crossings between the diploid wild Brassica rapa (AA, 2n=20) and the tetraploid cultivar B. napus (AACC, 2n=38) can readily be made. Backcrosses to the wild B. rapa (BC1 ) produce aneuploids with variable chromosome numbers between 20 and 29. How does survival and performance relate to DNA content of plants? Growth of the BC1 plants was measured in the lab. One plant in the F1 self-pollinated spontaneously and produced abundant F2 seeds that were also examined. The number of C-chromosomes was estimated from DNA-values obtained with flow cytometry...
September 16, 2017: Plant Biology
https://www.readbyqxmd.com/read/28915482/nickel-nanoparticles-encapsulated-in-porous-carbon-and-carbon-nanotube-hybrids-from-bimetallic-metal-organic-frameworks-for-highly-efficient-adsorption-of-dyes
#4
Lina Jin, Xiaoshuang Zhao, Xinye Qian, Mingdong Dong
Nickel nanoparticles encapsulated in porous carbon/carbon nanotube hybrids (Ni/PC-CNT) were successfully prepared by a facile carbonization process using Ni/Zn-MOF as the precursor. Distinct from previous studies, Ni/Zn-MOF precursors were prepared via a direct precipitation method at room temperature for only 5min. After the carbonization, magnetic Ni nanoparticles were well embedded in the porous carbon and carbon nanotube. The obtained Ni/PC-CNT composites had a high surface area (999m(2) g(-1)), large pore volume (0...
September 6, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28901581/hybrid-copper-nanowire-reduced-graphene-oxide-coatings-a-green-solution-toward-highly-transparent-highly-conductive-and-flexible-electrodes-for-opto-electronics
#5
Alessandro Aliprandi, Tiago Moreira, Cosimo Anichini, Marc-Antoine Stoeckel, Matilde Eredia, Ugo Sassi, Matteo Bruna, Carlos Pinheiro, César A T Laia, Sara Bonacchi, Paolo Samorì
This study reports a novel green chemistry approach to assemble copper-nanowires/reduced-graphene-oxide hybrid coatings onto inorganic and organic supports. Such films are robust and combine sheet resistances (<30 Ω sq(-1) ) and transparencies in the visible region (transmittance > 70%) that are rivalling those of indium-tin oxide. These electrodes are suitable for flexible electronic applications as they show a sheet resistance change of <4% after 10 000 bending cycles at a bending radius of 1.0 cm, when supported on polyethylene terephthalate foils...
September 13, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28900206/hybrid-organic-inorganic-polariton-laser
#6
G G Paschos, N Somaschi, S I Tsintzos, D Coles, J L Bricks, Z Hatzopoulos, D G Lidzey, P G Lagoudakis, P G Savvidis
Organic materials exhibit exceptional room temperature light emitting characteristics and enormous exciton oscillator strength, however, their low charge carrier mobility prevent their use in high-performance applications such as electrically pumped lasers. In this context, ultralow threshold polariton lasers, whose operation relies on Bose-Einstein condensation of polaritons - part-light part-matter quasiparticles, are highly advantageous since the requirement for high carrier injection no longer holds. Polariton lasers have been successfully implemented using inorganic materials owing to their excellent electrical properties, however, in most cases their relatively small exciton binding energies limit their operation temperature...
September 12, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28895725/luminescent-and-photoconductive-layered-lead-halide-perovskite-compounds-comprising-mixtures-of-cesium-and-guanidinium-cations
#7
Olga Nazarenko, Martin Robert Kotyrba, Michael Wörle, Eduardo Cuervo-Reyes, Sergii Yakunin, Maksym V Kovalenko
Interest in hybrid organic-inorganic lead halide compounds with perovskite-like two-dimensional crystal structures is growing due to the unique electronic and optoelectronic properties of these compounds. Herein, we demonstrate the synthesis, thermal and optical properties, and calculations of the electronic band structures for one- and two-layer compounds comprising both cesium and guanidinium cations: Cs[C(NH2)3]PbI4 (I), Cs[C(NH2)3]PbBr4 (II), and Cs2[C(NH2)3]Pb2Br7 (III). Compounds I and II exhibit intense photoluminescence at low temperatures, whereas compound III is emissive at room temperature...
September 12, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28894837/dental-occlusion-ties-a-rapid-safe-and-non-invasive-maxillo-mandibular-fixation-technology
#8
Alan W Johnson
OBJECTIVES: For decades, Erich arch bars have been a standard in establishing maxillo-mandibular fixation (MMF). While reliable, the approach risks sharps injury, consumes operating room time, and inflicts gingival trauma. Newer technologies including screw-based techniques and "hybrid" techniques have improved MMF by reducing sharps injuries and operating room time, but risk injury to tooth roots, nerves, and gingiva. This study aims to establish the application, strengths, and limitations of dental occlusion ties as a novel alternative in maxillo-mandibular fixation...
August 2017: Laryngoscope Investigative Otolaryngology
https://www.readbyqxmd.com/read/28893700/comparison-of-radiation-exposure-during-endovascular-treatment-of-peripheral-arterial-disease-with-flat-panel-detectors-on-mobile-c-arm-vs-fixed-systems
#9
Marie Guillou, Blandine Maurel, Hatem Necib, Pierre-Alexandre Vent, Alain Costargent, Philippe Chaillou, Yann Gouëffic, Adrien Kaladji
PURPOSE: Flat-panel detectors on mobile C-arm (MC-arm) systems are currently challenging fixed C-arm (FC-arm) systems used in hybrid operating rooms. MC-arm systems offer an alternative to FC-arm systems in the endovascular treatment of peripheral arterial disease (PAD) but their efficiency has not been evaluated comparatively. METHODS: Two series of patients undergoing arteriography with intention to treat were included. Each series consisted of two non-randomized groups: an MC-arm group and an FC-arm group...
September 8, 2017: Annals of Vascular Surgery
https://www.readbyqxmd.com/read/28892378/synthesis-of-defect-perovskites-he2-x%C3%A2-x-cazr-f6-by-inserting-helium-into-the-negative-thermal-expansion-material-cazrf6
#10
Brett R Hester, António M Dos Santos, Jamie J Molaison, Justin C Hancock, Angus P Wilkinson
Defect perovskites (He2-x□x)(CaZr)F6 can be prepared by inserting helium into CaZrF6 at high pressure. They can be recovered to ambient pressure at low temperature. There are no prior examples of perovskites with noble gases on the A-sites. The insertion of helium gas into CaZrF6 both elastically stiffens the material and reduces the magnitude of its negative thermal expansion. It also suppresses the onset of structural disorder, which is seen on compression in other media. Measurements of the gas released on warming to room temperature and Rietveld analyses of neutron diffraction data at low temperature indicate that exposure to helium gas at 500 MPa leads to a stoichiometry close to (He1□1)(CaZr)F6...
September 13, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28891928/high-performance-wireless-ammonia-gas-sensors-based-on-reduced-graphene-oxide-and-nano-silver-ink-hybrid-material-loaded-on-a-patch-antenna
#11
Bian Wu, Xingfei Zhang, Beiju Huang, Yutong Zhao, Chuantong Cheng, Hongda Chen
Reduced graphene oxide (rGO) has been studied as a resistive ammonia gas sensor at room temperature. The sensitive hybrid material composed of rGO and nano-silver ink (Ag-ink) was loaded on a microstrip patch antenna to realize high-performance wireless ammonia sensors. The material was investigated using scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Firstly, interdigital electrodes (IDEs) printed on the polyethylene terephthalate (PET) by direct printing were employed to measure the variation of resistance of the sensitive material with the ammonia concentration...
September 9, 2017: Sensors
https://www.readbyqxmd.com/read/28891578/in-situ-formation-of-luminescent-cdse-qds-in-a-metallohydrogel-a-strategy-towards-synthesis-isolation-storage-and-re-dispersion-of-the-qds
#12
Sayantan Chatterjee, Uday Maitra
A one step, in situ, room temperature synthesis of yellow luminescent CdSe QDs was achieved in a metallohydrogel derived from a facially amphiphilic bile salt, resulting in a QD-gel hybrid. An ordered self-assembly and homogeneous distribution of the CdSe QDs in the hydrogel network was observed from optical and electron micrographs. The different excited state behavior of the CdSe QDs in the hybrid was revealed for the first time using time resolved spectroscopy. We also describe the successful isolation of the photoluminescent CdSe QDs from the gel followed by their re-dispersion in an organic solvent using suitable capping ligands...
September 11, 2017: Nanoscale
https://www.readbyqxmd.com/read/28891294/low-power-consumption-gas-sensor-created-from-silicon-nanowires-tio2-core-shell-heterojunctions
#13
Dong Liu, Leimiao Lin, Qiaofen Chen, Hongzhi Zhou, Jianmin Wu
Silicon nanowires/TiO2 (SiNWs/TiO2) array with core-shell nanostructure was created by sol-gel and drop-casting methods. The hybrid material displayed excellent sensing performance for CH4 detection at room temperature. The chemiresistor sensor has a linear response towards CH4 gas in 30 ~ 120 ppm range with a detection limit of 20 ppm, which is well below most of CH4 sensors reported before. The enhanced gas sensing performance at room temperature was attributed to the creation of heterojunctions that form a depletion layer at the interface of SiNWs and TiO2 layer...
September 11, 2017: ACS Sensors
https://www.readbyqxmd.com/read/28886519/development-and-validation-of-a-liquid-chromatography-tandem-mass-spectrometry-method-for-pharmacokinetic-study-of-tm-53-a-novel-transcriptional-coactivator-with-pdz-binding-motif-taz-modulator
#14
Ha-Yeon Lee, Nak Jeong Kim, Yong Moon Lee, Jin Sook Song, Myung Ae Bae, Sunjoo Ahn
Transcriptional coactivator with PDZ-binding motif (TAZ) is considered an attractive target for osteoporosis, obesity, and muscle regeneration. TM-53, a promising TAZ modulator, was recently introduced, and here, we developed a rapid, precise, and reliable analytical method for TM-53 and characterized its pharmacokinetic properties in rat plasma. The hybrid triple quadrupole/linear ion trap coupled to liquid chromatography method was developed and validated to quantify TM-53. Additionally, TM-53 concentrations in plasma were analyzed, and its pharmacokinetic parameters were calculated by non-compartmental analysis...
August 31, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28874720/black-p-graphene-hybrid-a-fast-response-humidity-sensor-with-good-reversibility-and-stability
#15
Duy-Thach Phan, Inyong Park, Ah-Ram Park, Cheol-Min Park, Ki-Joon Jeon
Black phosphorus (BP) materials have attracted considerable attention owing to their ultra-sensitive humidity sensing characteristics because of the natural absorption of water (H2O) molecules on the BP surface caused by the specific 2D layer-crystalline structure. On the other hand, the BP-based humidity sensor is less repeatable due to the instability of BP with water molecules and the stability of the sensor is reduced. In this study, this limitation of the BP-based humidity sensor was overcome by preparing a BP/graphene hybrid as a novel humidity sensing nanostructure...
September 5, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28870824/spine-navigation-based-on-three-dimensional-robotic-fluoroscopy-for-accurate-percutaneous-pedicle-screw-placement-a-prospective-study-of-66-consecutive-cases
#16
Edward Fomekong, Salah Edine Safi, Christian Raftopoulos
BACKGROUND: Minimally invasive spine surgery is associated with obstructed visibility of anatomical landmarks and increased radiation exposure, leading to higher incidence of pedicle screw mispositioning. To address these drawbacks, intraoperative three-dimensional fluoroscopy (io3DF) and navigation are being increasingly used. We aimed to present our dedicated multifunctional hybrid operating room (HyOR) setup and evaluate the accuracy and safety of io3DF image-guided spinal navigation in transforaminal lumbar interbody fusion with percutaneous pedicle screw (PPS) placement...
September 1, 2017: World Neurosurgery
https://www.readbyqxmd.com/read/28867583/-hybrid-operating-room-for-what
#17
M Benoit, A Bouvier, P Bigot
Hybrid operating rooms (HOR) are rooms that mix interventional radiology and surgical equipments. They are usually used in heart, vascular, orthopedic and neurosurgery, and make it possible to consider new minimally invasive procedures in urology. Thanks to these, we developed a new partial nephrectomy technique without renal pedicle clamping and without ischemia. Renal cancer is now diagnosed at localized stage in most of the cases, and its treatment is mostly based on nephron sparing surgery. However, the hemorrhagic character of this intervention requires a renal pedicle clamping whose long-term consequences on renal function are discussed...
August 31, 2017: Progrès en Urologie
https://www.readbyqxmd.com/read/28862282/hybrid-mesoporous-silica-nanocarriers-with-thermovalve-regulated-controlled-release
#18
T Ribeiro, E Coutinho, A S Rodrigues, C Baleizão, J P S Farinha
Mesoporous silica nanoparticles (MSNs) are excellent nanocarriers, featuring very high cargo capacity due to their large surface area and pore volume. The particle and pore dimensions can be accurately tuned, and both the internal and external surfaces allow versatile functionalization. We developed hybrid MSNs with diameters around 140 nm, with the external surface selectively modified with a temperature-responsive biocompatible copolymer to control cargo release. The nanoparticles feature either a polymer brush or a gel-like responsive shell, produced by grafting from RAFT polymerization of PEG-acrylate macromonomers...
September 1, 2017: Nanoscale
https://www.readbyqxmd.com/read/28858487/enhanced-hydrogen-production-from-sawdust-decomposition-using-hybrid-functional-ni-cao-ca2sio4-materials
#19
Guozhao Ji, Xiaoyin Xu, Hang Yang, Xiao Zhao, Xu He, Ming Zhao
A hybrid-functional material consisting of Ni as catalyst, CaO as CO2 sorbent, and Ca2SiO4 as polymorphic 'active' spacer was synthesized by freeze drying a mixed solution containing Ni, Ca and Si precursors, respectively, to be deployed during sawdust decomposition that generated gases mainly containing H2, CO, CO2 and CH4. The catalytic activity showed a positive correlation to the Ni loading, but at the expense of lower porosity and surface area with Ni loading beyond 20 wt.%, indicating an optimal Ni loading of 20 wt...
August 31, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28846400/a-dense-i-1-o-3-hybrid-superhydrophobic-network-pb-h-btmb-exhibits-selectivity-toward-co2-gas-sorption
#20
Koya Prabhakara Rao, Yerraguntla Katyayani Devi, Jettiboina Suryachandram, Rayavarapu Prasada Rao, J N Behera
We achieved a dense I(1)O(3) hybrid superhydrophobic porous coordination polymer (PCP), [Pb(H-BTMB)(DMF)] (1), by solvothermal methods. The single-crystal XRD structure of 1 indicated that it has a three-dimensional M-L-M framework with one-dimensional M-O-M connectivity leading to an I(1)O(3) network. The new PCP obtained exhibited open metal sites (OMSs) by losing a coordinated DMF molecule. The degassed phase displayed selective adsorption of CO2 gas over N2, C2H6, and C2H4 gases. Additionally, it has a superhydrophobic surface with a contact angle of 156...
August 28, 2017: Inorganic Chemistry
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