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https://www.readbyqxmd.com/read/29786970/density-functional-theory-calculations-revealing-metal-like-band-structures-for-ultrathin-ge-111-and-211-surface-layers
#1
Chih-Shan Tan, Michael Hsuan-Yi Huang
To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band...
May 21, 2018: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/29783143/metallic-nanocatalysts-for-electrochemical-co-2-reduction-in-aqueous-solutions
#2
Yuanxing Wang, Cailing Niu, Dunwei Wang
How to effectively and efficiently reduce carbon dioxide (CO2 ) to value-added chemicals represent a frontier in catalysis research. Due to the high activation energy needs and the endothermic nature of CO2 reduction, the reactions are difficult to carry out. When H2 O is present, hydrogen evolution reactions (HER) often compete favorably with CO2 reduction reactions. For these reactions, catalysts are of critical importance to CO2 reduction. In this article, we review the various metal nanocatalysts for electrochemical CO2 reduction (ECR) reactions...
May 16, 2018: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29782026/experimental-and-quantum-chemical-studies-of-anionic-analogues-of-n-heterocyclic-carbenes
#3
Haoyu Niu, Robert J Mangan, Andrey V Protchenko, Nicholas Phillips, Wiebke Unkrig, Christian Friedmann, Eugene L Kolychev, Rémi Tirfoin, Jamie Hicks, Simon Aldridge
A combination of quantum chemical and synthetic/crystallographic methods have been employed to probe electronic structure in two series of anionic ligands related to the well known N-heterocyclic carbene (NHC) class of donor. Analyses of (i) the respective frontier orbital energies/compositions for the 'free' ligands and the results of ETS-NOCV studies of the bonding in model group 11 complexes; and (ii) the structural metrics for (new) linear gold(i) compounds, have been used to probe the bonding in complexes of NHC ligands which incorporate a backbone-appended weakly-coordinating anion component (WCA-NHCs) and in systems featuring the isoelectronic (formally anionic) diazaborolyl ligand family...
May 21, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29780249/-in-vivo-mr-imaging-of-tumor-associated-macrophages-the-next-frontier-in-cancer-imaging
#4
REVIEW
Runze Yang, Susobhan Sarkar, V Wee Yong, Jeff F Dunn
There is a complex interaction between cancer and the immune system. Tumor-associated macrophages (TAMs) can be subverted by the cancer to adopt a pro-tumor phenotype to aid tumor growth. These anti-inflammatory, pro-tumor TAMs have been shown to contribute to a worsened outcome in several different types of cancer. Various strategies aimed at combating the pro-tumor TAMs have been developed. Several therapies, such as oncolytic viral therapy and high-intensity focused ultrasound, have been shown to stimulate TAMs and suppress tumor growth...
2018: Magnetic Resonance Insights
https://www.readbyqxmd.com/read/29778707/synthesis-spectroscopic-single-crystal-diffraction-and-potential-nonlinear-optical-properties-of-novel-pyrazoline-derivatives-interplay-of-experimental-and-computational-analyses
#5
Muhammad Nadeem Arshad, Abdulhadi Salih Birinji, Muhammad Khalid, Abdullah M Asiri, Khalid A Al-Amry, Faisal M S Aqlan, Ataualpa A C Braga
Pyrazoline are widely being studied due to their potential applications in chemical field. Herein, five pyrazolines compounds were synthesized and characterized spectroscopically using nuclear magnetic resonance techniques (1 H NMR &13 C NMR) to determine the structures of molecules along-with UV-Visible and infrared (FT-IR) studies for additional spectroscopic support in characterization of entitle synthesized molecules. Unit cells, specific space groups, bond lengths, bond angles and hydrogen bonding interactions were determined by the x-ray diffraction studies...
May 16, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29777931/the-order-of-multiple-excited-state-proton-transfer-in-ternary-complex-of-norharmane-and-acetic-acids
#6
Yan-Zhen Ma, Yun-Fan Yang, Wei Shi, Yu-Zhi Song, Yong-Qing Li
Dolores Reyman et al. found the norharmane (9H-pyrido [3,4-b] indole) (NHM) and two acetic acid molecules can form the ternary complex (NHM-2A) in component solvent of dichloromethane and acetic acid via the hydrogen bond chain (J. Lumin. 2014, 148, 64). But the specific reaction details during this process were rarely reported. In this study, we will give an insight into the reasons which promote the occurrence of this reaction as well as its reaction order. The hydrogen bond enhancing behavior in first excited state (S1 ) is verified through the analysis of geometric configurations, infrared spectra, frontier molecular orbitals and potential energy curves...
May 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29775965/the-frontier-framework-and-its-eight-frontier-archetypes-a-new-conceptual-approach-to-representing-staff-and-patient-well-being-in-health-systems
#7
Darrin L Baines
This paper proposes a new conceptual framework for jointly analysing the production of staff and patient welfare in health systems. Research to date has identified a direct link between staff and patient well-being. However, until now, no one has produced a unified framework for analysing them concurrently. In response, this paper introduces the "Frontier Framework". The new conceptual framework is applicable to all health systems regardless of their structure or financing. To demonstrate the benefits of its use, an empirical example of the Frontier Framework is constructed using data from the UK's National Health Service...
May 4, 2018: Social Science & Medicine
https://www.readbyqxmd.com/read/29775852/biomimetic-magnetoelectric-nanocrystals-synthesized-by-polymerization-of-heme-as-advanced-nanomaterials-for-biosensing-application
#8
Jeong Eun Hyeon, Da Woon Jeong, Young Jin Ko, Seung Wook Kim, Chulhwan Park, Sung Ok Han
Regardless of the malaria disease risk, the malaria parasite Plasmodium falciparum has an interesting mechanism. During its growth within the red blood cell, toxic free heme is converted into an insoluble crystalline form called the malaria pigment, or hemozoin. In particular, natural hemozoin nanocrystals can provide multiple applications in biosensing fields for health care and diagnosis as similar to artificial metal nanoparticles. In this study, the heme was biologically synthesized and polymerized by Corynebacterium glutamicum and final polymer was applied as a biomimetic conductive biopolymer...
May 10, 2018: Biosensors & Bioelectronics
https://www.readbyqxmd.com/read/29772287/probiotics-and-nutraceuticals-as-a-new-frontier-in-obesity-prevention-and-management
#9
N Kobyliak, T Falalyeyeva, N Boyko, O Tsyryuk, T Beregova, L Ostapchenko
INTRODUCTION: The beneficial interaction between the microbiota and humans is how bacteria contained within the gut 'talk' to the immune system and in this landscape, probiotics and nutraceuticals play a major role. The study aims to determine whether probiotics plus nutraceuticals such as smectite or omega-3 are superior to probiotic alone on the monosodium glutamate (MSG) induced obesity model in rats. METHODS: Totally, 75 rats divided into five groups were included (n=15, in each)...
May 14, 2018: Diabetes Research and Clinical Practice
https://www.readbyqxmd.com/read/29772248/scaffolds-for-peripheral-nerve-repair-and-reconstruction
#10
REVIEW
Sheng Yi, Lai Xu, Xiaosong Gu
Trauma-associated peripheral nerve defect is a widespread clinical problem. Autologous nerve grafting, the current gold standard technique for the treatment of peripheral nerve injury, has many internal disadvantages. Emerging studies showed that tissue engineered nerve graft is an effective substitute to autologous nerves. Tissue engineered nerve graft is generally composed of neural scaffolds and incorporating cells and molecules. A variety of biomaterials have been used to construct neural scaffolds, the main component of tissue engineered nerve graft...
May 14, 2018: Experimental Neurology
https://www.readbyqxmd.com/read/29771967/photocatalytic-degradation-of-dimethoate-in-bok-choy-using-cerium-doped-nano-titanium-dioxide
#11
Xiangying Liu, Yu Li, Xuguo Zhou, Kun Luo, Lifeng Hu, Kailin Liu, Lianyang Bai
Dimethoate, a systemic insecticide, has been used extensively in vegetable production. Insecticide residues in treated vegetables, however, pose a potential risk to consumers. Photocatalytic degradation is a new alternative to managing pesticide residues. In this study, the degradation of dimethoate in Bok choy was investigated under the field conditions using cerium-doped nano titanium dioxide (TiO2/Ce) hydrosol as a photocatalyst. The results show that TiO2/Ce hydrosol can accelerate the degradation of dimethoate in Bok choy...
2018: PloS One
https://www.readbyqxmd.com/read/29771553/culture-and-social-hierarchy-self-and-other-oriented-correlates-of-socioeconomic-status-across-cultures
#12
Yuri Miyamoto, Jiah Yoo, Cynthia S Levine, Jiyoung Park, Jennifer Morozink Boylan, Tamara Sims, Hazel Rose Markus, Shinobu Kitayama, Norito Kawakami, Mayumi Karasawa, Christopher L Coe, Gayle D Love, Carol D Ryff
Current theorizing on socioeconomic status (SES) focuses on the availability of resources and the freedom they afford as a key determinant of the association between high SES and stronger orientation toward the self and, by implication, weaker orientation toward others. However, this work relies nearly exclusively on data from Western countries where self-orientation is strongly sanctioned. In the present work, we predicted and found that especially in East Asian countries, where other-orientation is strongly sanctioned, high SES is associated with stronger other-orientation as well as with self-orientation...
May 17, 2018: Journal of Personality and Social Psychology
https://www.readbyqxmd.com/read/29766721/policy-considerations-for-mobile-biosensors
#13
Steven M Russell, Roberto de la Rica
Meeting policy requirements is essential for advancing molecular diagnostic devices from the laboratory to real-world applications and commercialization. Considering policy as a starting point in the design of new technology is a winning strategy. Rapid developments have put mobile biosensors at the frontier of molecular diagnostics, at times outpacing policymakers, and therefore offering new opportunities for breakthroughs in global health. In this manuscript we survey influential global health policies and recent developments in mobile biosensing in order to gain a new perspective for the future of the field...
May 16, 2018: ACS Sensors
https://www.readbyqxmd.com/read/29764533/new-frontiers-in-canadian-atrial-fibrillation-management
#14
Frank X Scheuermeyer
No abstract text is available yet for this article.
May 2018: CJEM
https://www.readbyqxmd.com/read/29764204/biotechnological-potential-of-microbial-consortia-and-future-perspectives
#15
Shashi Kant Bhatia, Ravi Kant Bhatia, Yong-Keun Choi, Eunsung Kan, Yun-Gon Kim, Yung-Hun Yang
Design of a microbial consortium is a newly emerging field that enables researchers to extend the frontiers of biotechnology from a pure culture to mixed cultures. A microbial consortium enables microbes to use a broad range of carbon sources. It provides microbes with robustness in response to environmental stress factors. Microbes in a consortium can perform complex functions that are impossible for a single organism. With advancement of technology, it is now possible to understand microbial interaction mechanism and construct consortia...
May 15, 2018: Critical Reviews in Biotechnology
https://www.readbyqxmd.com/read/29763829/silver-loaded-graphene-as-an-effective-sers-substrate-for-clotrimazole-detection-dft-and-spectroscopic-studies
#16
Abdulmujeeb T Onawole, Saheed A Popoola, Tawfik A Saleh, Abdulaziz A Al-Saadi
Vibrational infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of clotrimazole (CTZ) were documented and evaluated. Density-functional theory, B3LYP/6-311++G(d,p), approach was implemented to identify the possible conformations, develop the electrostatic potential map, evaluate frontier molecular orbitals and calculate the vibrational spectra of the target compound. The silver-loaded graphene was shown to be an effective SERS substrate for CTZ trace detection. The SERS spectrum showed two enhanced bands at 670 cm-1 and 700 cm-1 which confirmed the absorption of the silver substrate through chlorine and nitrogen atoms...
May 7, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29762129/low-bias-negative-differential-resistance-in-junction-of-a-benzene-between-zigzag-edged-phosphorene-nanoribbons
#17
Jia Chun-Xia, Liemao Cao, Xiaoying Zhou, Benliang Zhou, Guanghui Zhou
We study the electron transport properties through the junction of a
 benzene molecule in conjunction with two monolayer zigzag-edged
 phosphorene (ZPNR) electrodes by applying the nonequilibrium Green's
 functions in combination with the density functional theory. We find
 that the molecular junction with two phosphorus-carbon bonds
 exhibits an interesting low-bias negative differential resistance
 effect with a peak-to-valley ratio of 29, which is original from the
 edge states in ZPNR due to the anisotropic band structure of
 phosphorene...
May 15, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29761859/systematic-analyses-of-a-novel-lncrna-associated-signature-as-the-prognostic-biomarker-for-hepatocellular-carcinoma
#18
Jing Sui, Yan Miao, Jiali Han, Hongmei Nan, Bo Shen, Xiaomei Zhang, Yan Zhang, Yuan Wu, Wenjuan Wu, Tong Liu, Siyi Xu, Sheng Yang, Lihong Yin, Yuepu Pu, Geyu Liang
Accumulating evidence implies that long noncoding RNAs (lncRNAs) play a crucial role in predicting survival for Hepatocellular carcinoma (HCC) patients. This study aims to capture the current research hotspots of HCC, based on the analysis of publications related to HCC research from 2013 to 2017, and to identify a novel lncRNA signature for HCC prognosis through the data mining in The Cancer Genome Atlas (TCGA). "Prognosis" and "biomarker" were located in the core of the HCC research hotspot...
May 15, 2018: Cancer Medicine
https://www.readbyqxmd.com/read/29761363/scientific-iconoclasm-and-active-imagination-synthetic-cells-as-techno-scientific-mandalas
#19
Hub Zwart
Metaphors allow us to come to terms with abstract and complex information, by comparing it to something which is structured, familiar and concrete. Although modern science is "iconoclastic", as Gaston Bachelard phrases it (i.e. bent on replacing living entities by symbolic data: e.g. biochemical and mathematical symbols and codes), scientists are at the same time prolific producers of metaphoric images themselves. Synthetic biology is an outstanding example of a technoscientific discourse replete with metaphors, including textual metaphors such as the "Morse code" of life, the "barcode" of life and the "book" of life...
May 14, 2018: Life Sciences, Society and Policy
https://www.readbyqxmd.com/read/29761183/diagrams-for-comprehensive-molecular-orbital-based-chemical-reaction-analyses-reactive-orbital-energy-diagrams
#20
Takao Tsuneda, Raman Kumar Singh, Pratim Kumar Chattaraj
Reactive orbital energy diagrams are presented as a tool for comprehensively performing orbital-based reaction analyses. The diagrams rest on the reactive orbital energy theory, which is the expansion of conceptual density functional theory (DFT) to an orbital energy-based theory. The orbital energies on the intrinsic reaction coordinates of fundamental reactions are calculated by long-range corrected DFT, which is confirmed to provide accurate orbital energies of small molecules, combining with a van der Waals (vdW) correlation functional, in order to examine the vdW effect on the orbital energies...
May 15, 2018: Physical Chemistry Chemical Physics: PCCP
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