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https://www.readbyqxmd.com/read/28240901/a-site-and-b-site-charge-orderings-in-an-s-d-level-controlled-perovskite-oxide-pbcoo3
#1
Yuki Sakai, Junye Yang, Runze Yu, Hajime Hojo, Ikuya Yamada, Ping Miao, Sanghyun Lee, Shuki Torii, Takashi Kamiyama, Marjana Ležaić, Gustav Bihlmayer, Masaichiro Mizumaki, Jun Komiyama, Takashi Mizokawa, Hajime Yamamoto, Takumi Nishikubo, Yuichiro Hattori, Kengo Oka, Yunyu Yin, Jianhong Dai, Wenmin Li, Shigenori Ueda, Akihisa Aimi, Daisuke Mori, Yoshiyuki Inaguma, Zhiwei Hu, Takayuki Uozumi, Changqing Jin, Youwen Long, Masaki Azuma
Perovskite PbCoO3 synthesized at 12 GPa was found to have an unusual charge distribution of Pb(2+)Pb(4+)3Co(2+)2Co(3+)2O12 with charge orderings in both the A and B sites of perovskite ABO3. Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), hard X-ray photoemission spectroscopy (HAXPES), soft X-ray absorption spectroscopy (XAS), and measurements of specific heat as well as magnetic and electrical properties provide evidence of lead ion and cobalt ion charge ordering leading to Pb(2+)Pb(4+)3Co(2+)2Co(3+)2O12 quadruple perovskite structure...
February 27, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28240857/metal-organic-inorganic-nanocomposite-thermal-interface-materials-with-ultra-low-thermal-resistances
#2
Cengiz Yegin, Nirup Nagabandi, Xuhui Feng, Charles King, Massimo Catalano, Jun Kyun Oh, Ansam Talib, Ethan A Scholar, Stanislav V Verkhoturov, Tahir Cagin, Alexei V Sokolov, Moon J Kim, Kaiser Matin, Sreekant Narumanchi, Mustafa Akbulut
As electronic devices get smaller and more powerful, energy density of energy storage devices increases continuously, and moving components of machinery operate at higher speeds, the need for better thermal management strategies is becoming increasingly important. The removal of heat dissipated during the operation of electronic, electrochemical, and mechanical devices is facilitated by high-performance thermal interface materials (TIMs) which are utilized to couple devices to heat sinks. Herein, we report a new class of TIMs involving the chemical integration of boron nitride nanosheets (BNNS), soft organic linkers, and a copper matrix - which are prepared by chemisorption coupled electrodeposition approach...
February 27, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28239696/a-solvent-free-dense-energetic-metal-organic-framework-emof-to-improve-stability-and-energetic-performance-via-in-situ-microcalorimetry
#3
Yinli Zhang, Sheng Zhang, Lin Sun, Qi Yang, Jing Han, Qing Wei, Gang Xie, Sanping Chen, Shengli Gao
It is a tremendous challenge to prepare solvent-free dense energetic metal-organic frameworks (EMOFs), hence also to improve their stability and energetic performance. In this study, based on in situ microcalorimetry, an interpenetrating EMOF without solvent molecules, [Cu(tztr)]n (1, H2tztr = 3-(tetrazol-5-yl)triazole) was obtained, possessing high stability (Tdec = 360 °C) and outstanding energetic properties (ΔHdet = 7.53 kcal cm(-3), D = 8.429 km s(-1), P = 40.02 GPa).
February 27, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28237400/individualized-early-death-and-long-term-survival-prediction-after-stereotactic-radiosurgery-for-brain-metastases-of-non-small-cell-lung-cancer-two-externally-validated-nomograms
#4
Jaap D Zindler, Arthur Jochems, Frank J Lagerwaard, Rosemarijne Beumer, Esther G C Troost, Daniëlle B P Eekers, Inge Compter, Peter-Paul van der Toorn, Marion Essers, Bing Oei, Coen W Hurkmans, Anna M E Bruynzeel, Geert Bosmans, Ans Swinnen, Ralph T H Leijenaar, Philippe Lambin
INTRODUCTION: Commonly used clinical models for survival prediction after stereotactic radiosurgery (SRS) for brain metastases (BMs) are limited by the lack of individual risk scores and disproportionate prognostic groups. In this study, two nomograms were developed to overcome these limitations. METHODS: 495 patients with BMs of NSCLC treated with SRS for a limited number of BMs in four Dutch radiation oncology centers were identified and divided in a training cohort (n=214, patients treated in one hospital) and an external validation cohort n=281, patients treated in three other hospitals)...
February 23, 2017: Radiotherapy and Oncology: Journal of the European Society for Therapeutic Radiology and Oncology
https://www.readbyqxmd.com/read/28236768/survival-of-patients-with-melanoma-brain-metastasis-treated-with-stereotactic-radiosurgery-and-active-systemic-drug-therapies
#5
Ee Siang Choong, Serigne Lo, Martin Drummond, Gerald B Fogarty, Alexander M Menzies, Alexander Guminski, Brindha Shivalingam, Kathryn Clarke, Georgina V Long, Angela M Hong
INTRODUCTION: With new systemic therapies demonstrating activity in melanoma brain metastasis, most of the previously reported stereotactic radiosurgery (SRS) data are superseded. In this study, we report the outcomes (overall survival [OS] and brain control [BC]) and identify factors that associate with such outcomes in the era of modern systemic therapy. METHOD: A total of 108 patients treated with SRS from 2010 to 2015 were included. Systemic treatment use within 6 weeks of SRS was noted...
February 22, 2017: European Journal of Cancer
https://www.readbyqxmd.com/read/28236125/predictors-of-academic-success-for-m%C3%A4-ori-pacific-and-non-m%C3%A4-ori-non-pacific-students-in-health-professional-education-a-quantitative-analysis
#6
Erena Wikaire, Elana Curtis, Donna Cormack, Yannan Jiang, Louise McMillan, Rob Loto, Papaarangi Reid
Tertiary institutions internationally aim to increase student diversity, however are struggling to achieve equitable academic outcomes for indigenous and ethnic minority students and detailed exploration of factors that impact on success is required. This study explored the predictive effect of admission variables on academic outcomes for health professional students by ethnic grouping. Kaupapa Māori and Pacific research methodologies were used to conduct a quantitative analysis using data for 2686 health professional students [150 Māori, 257 Pacific, 2279, non-Māori non-Pacific (nMnP)]...
February 24, 2017: Advances in Health Sciences Education: Theory and Practice
https://www.readbyqxmd.com/read/28230219/piezochromism-and-structural-and-electronic-properties-of-benz-a-anthracene-under-pressure
#7
Weizhao Cai, Rong Zhang, Yansun Yao, Shanti Deemyad
We report a combined experimental and theoretical study of the high pressure behavior of a herringbone-type hydrocarbon benz[a]anthracene (BaA) using fluorescence spectroscopy, X-ray diffraction, optical absorption, photoconductivity measurements, and first-principles density functional theory (DFT) calculations. The ambient-pressure molecular solid phase of BaA was found to be stable up to ∼15.0 GPa. Increasing the external pressure within this region would induce a reversible piezochromic colour change in the sample, from yellow-green to light brown...
February 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28225490/clinical-characteristics-and-outcome-of-spanish-patients-with-anca-associated-vasculitides-impact-of-the-vasculitis-type-anca-specificity-and-treatment-on-mortality-and-morbidity
#8
Roser Solans-Laqué, Guadalupe Fraile, Monica Rodriguez-Carballeira, Luis Caminal, Maria J Castillo, Ferran Martínez-Valle, Luis Sáez, Juan J Rios, Xavier Solanich, Joaquim Oristrell, Francisco Pasquau, Eva Fonseca, Monica Zamora, Jose L Callejas, Begoña Frutos, Monica Abdilla, Patricia Fanlo, Isabel García-Sánchez, Miguel López-Dupla, Bernardo Sopeña, Almudena Pérez-Iglesias, Josep A Bosch
The aim of this study was to describe the clinical characteristics of ANCA-associated vasculitides (AAV) at presentation, in a wide cohort of Spanish patients, and to analyze the impact of the vasculitis type, ANCA specificity, prognostic factors, and treatments administered at diagnosis, in the outcome.A total of 450 patients diagnosed between January 1990 and January 2014 in 20 Hospitals from Spain were included. Altogether, 40.9% had granulomatosis with polyangiitis (GPA), 37.1% microscopic polyangiitis (MPA), and 22% eosinophilic granulomatosis with polyangiitis (EGPA)...
February 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/28225022/core-shell-nanoparticle-arrays-double-the-strength-of-steel
#9
J-B Seol, S-H Na, B Gault, J-E Kim, J-C Han, C-G Park, D Raabe
Manipulating structure, defects and composition of a material at the atomic scale for enhancing its physical or mechanical properties is referred to as nanostructuring. Here, by combining advanced microscopy techniques, we unveil how formation of highly regular nano-arrays of nanoparticles doubles the strength of an Fe-based alloy, doped with Ti, Mo, and V, from 500 MPa to 1 GPa, upon prolonged heat treatment. The nanoparticles form at moving heterophase interfaces during cooling from the high-temperature face-centered cubic austenite to the body-centered cubic ferrite phase...
February 22, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28220286/characteristics-of-hypertrophic-pachymeningitis-in-patients-with-granulomatosis-with-polyangiitis
#10
Hyun Ah Choi, Mi Ji Lee, Chin-Sang Chung
Hypertrophic pachymeningitis (HP) is an important neurologic complication of granulomatosis with polyangiitis (GPA, formerly Wegener's granulomatosis). The aim of this study is to investigate the clinical features, radiological findings, and diagnostic pitfalls of GPA-related HP. A retrospective chart review was performed to screen patients diagnosed with GPA at Samsung Medical Center between 1997 and 2016. Neurologic manifestation, laboratory findings, neuroimaging data, and clinical course were evaluated in all patients...
February 20, 2017: Journal of Neurology
https://www.readbyqxmd.com/read/28218515/chlorinated-glycopeptide-antibiotic-peptide-precursors-improve-cytochrome-p450-catalyzed-cyclization-cascade-efficiency
#11
Madeleine Peschke, Clara Brieke, Rob J A Goode, Ralf B Schittenhelm, Max J Cryle
The activity of glycopeptide antibiotics (GPAs) depends upon important structural modifications to their precursor heptapeptide backbone: specifically, the cytochrome P450-catalyzed oxidative cross-linking of aromatic side chains as well as the halogenation of specific residues within the peptide. The timing of halogenation and its effect on the cyclization of the peptide are currently unclear. Our results show that chlorination of peptide precursors improves their processing by P450 enzymes in vitro, which provides support for GPA halogenation occurring prior to peptide cyclization during nonribosomal peptide synthesis...
February 24, 2017: Biochemistry
https://www.readbyqxmd.com/read/28218236/a-novel-high-density-phase-and-amorphization-of-nitrogen-rich-1h-tetrazole-ch2n4-under-high-pressure
#12
Wenbo Li, Xiaoli Huang, Kuo Bao, Zhonglong Zhao, Yanping Huang, Lu Wang, Gang Wu, Bo Zhou, Defang Duan, Fangfei Li, Qiang Zhou, Bingbing Liu, Tian Cui
The high-pressure behaviors of nitrogen-rich 1H-tetrazole (CH2N4) have been investigated by in situ synchrotron X-ray diffraction (XRD) and Raman scattering up to 75 GPa. A first crystalline-to-crystalline phase transition is observed and identified above ~3 GPa with a large volume collapse (∼18% at 4.4 GPa) from phase I to phase II. The new phase II forms a dimer-like structure, belonging to P1 space group. Then, a crystalline-to-amorphous phase transition takes place over a large pressure range of 13...
February 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28217942/hypertrophic-pachymeningitis-is-a-characteristic-manifestation-of-granulomatosis-with-polyangiitis-a-retrospective-study-of-anti-neutrophil-cytoplasmic-antibody-associated-vasculitis
#13
Yasuhiro Shimojima, Dai Kishida, Akiyo Hineno, Masahide Yazaki, Yoshiki Sekijima, Shu-Ichi Ikeda
AIM: To elucidate the characteristics of patients with hypertrophic pachymeningitis (HP) in a population with anti-neutrophil cytoplasmic antibody (ANCA)-associated vasculitis (AAV). METHODS: We retrospectively investigated the clinical records of 39 patients who were diagnosed with AAV. To determine the characteristics of HP in AAV, the epidemiological and clinical data from patients with HP were statistically compared with those from patients without HP. RESULTS: Of 39 patients with AAV, seven (17...
February 20, 2017: International Journal of Rheumatic Diseases
https://www.readbyqxmd.com/read/28216669/role-of-relativity-in-high-pressure-phase-transitions-of-thallium
#14
Komsilp Kotmool, Sudip Chakraborty, Thiti Bovornratanaraks, Rajeev Ahuja
We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h.c.p. to f.c.c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S)DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa...
February 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28213581/a-program-aimed-toward-inclusive-excellence-for-underrepresented-undergraduate-women-in-the-sciences
#15
Laura A Katz, Kathryn M Aloisio, Nicholas J Horton, Minh Ly, Sara Pruss, Kate Queeney, Cate Rowen, Patricia Marten DiBartolo
Created to foster inclusive excellence, Smith College's Achieving Excellence in Mathematics, Engineering, and Science (AEMES) Scholars program provides early faculty-mentored research opportunities and other programming as a way to foster success in academic outcomes for underrepresented women in science. Using academic record data, we compared Scholars' outcomes over time with those of underrepresented students before program launch and to relevant peer comparison groups. Since its launch, AEMES Scholars have achieved significantly higher gateway life sciences course grade point averages (GPAs), rates of persistence in life and natural sciences, and participation in natural sciences advanced research relative to baseline...
2017: CBE Life Sciences Education
https://www.readbyqxmd.com/read/28212402/graph-gpa-a-graphical-model-for-prioritizing-gwas-results-and-investigating-pleiotropic-architecture
#16
Dongjun Chung, Hang J Kim, Hongyu Zhao
Genome-wide association studies (GWAS) have identified tens of thousands of genetic variants associated with hundreds of phenotypes and diseases, which have provided clinical and medical benefits to patients with novel biomarkers and therapeutic targets. However, identification of risk variants associated with complex diseases remains challenging as they are often affected by many genetic variants with small or moderate effects. There has been accumulating evidence suggesting that different complex traits share common risk basis, namely pleiotropy...
February 17, 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28211360/the-effect-of-silica-thickness-on-nano-tio2-particles-for-functional-polyurethane-nanocomposites
#17
Chao Chen, Wei Wu, William Z Xu, Paul A Charpentier
In order to help reduce the agglomeration of TiO2 nanoparticles in polyurethane coatings while enhancing their photoactivity and mechanical/physical properties, this work examined encapsulating TiO2 nanoparticles in a thin layer of SiO2, prior to their nanocomposite polymerization. By applying a Stöber process, varying thicknesses of SiO2 were successfully coated onto the surface of anatase and rutile TiO2 nanoparticles. The methylene blue results showed that different loadings of SiO2 onto the TiO2 surface significantly influenced their photocatalytic activity...
March 17, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28210733/super-high-energy-density-single-bonded-trigonal-nitrogen-allotrope-a-chemical-twin-of-the-cubic-gauche-form-of-nitrogen
#18
Sergey V Bondarchuk, Boris F Minaev
A new ambient-pressure metastable single-bonded 3D nitrogen allotrope (TrigN) of trigonal symmetry (space group R3[combining macron]) was calculated using density functional theory (DFT). A comprehensive characterization of this material, comprising thermodynamic, elastic, and spectral (vibrational, UV-vis absorption, and nuclear magnetic resonance) properties, was performed. Using high-throughput band structure calculation, the TrigN phase was characterized as an insulator with an indirect band gap of 2.977 eV...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28210731/pressure-driven-phase-transition-mechanisms-revealed-by-quantum-chemistry-l-serine-polymorphs
#19
Denis A Rychkov, Jernej Stare, Elena V Boldyreva
The present study delivers a computational approach for the understanding of the mechanism of phase transitions between polymorphs of small organic molecules. By using state of the art periodic DFT calculations augmented with dispersion corrections and an external stress tensor together with gas-phase cluster calculations, we thoroughly explained the reversible phase transitions of three polymorphs of the model system, namely crystalline l-serine in the pressure range up to 8 GPa. This study has shown that at the macroscopic level the main driving force of the phase transitions is the decrease in the volume of the crystal unit cell, which contributes to the enthalpy difference between the two forms, but not to the difference in their internal crystal energies...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28206983/an-immutable-array-of-tio2-nanotubes-to-pressures-over-30-gpa
#20
Yanyan Zhang, Qinglin Wang, Junkai Zhang, Xiaoxin Wu, Yanzhang Ma
We report the successful formation of an immutable array of α-PbO2-phase TiO2 nanotubes by compression of a TiO2 nanotube array in an anatase phase. During compression to 31.3 GPa, the TiO2 nanotubes started to directly transform from an anatase phase to a baddeleyite phase at ~15 GPa and completed the transition at ~23 GPa. Under decompression, the baddeleyite phase transformed to a α-PbO2 phase at 4.6 GPa, which was quenchable to ambient pressure. Notably the tubular array microstructure was retained after the application of ultrahigh pressure and undergoing a series of phase transformations...
February 16, 2017: Nanotechnology
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