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https://www.readbyqxmd.com/read/29655334/low-lying-excited-states-by-constrained-dft
#1
Pablo Ramos, Michele Pavanello
Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, Nc , in the virtual space of a reference set of occupied orbitals. By imposing this population to be Nc = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method...
April 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29653195/genome-wide-integration-study-of-circulating-mirnas-and-peripheral-whole-blood-mrnas-of-male-acute-ischemic-stroke-patients
#2
Yang Xue, Pengqi Yin, Guozhong Li, Di Zhong
Several circulating microRNAs (miRNAs) have been proved to serve as stable biomarkers in blood for acute ischemic stroke (AIS). However, the functions of these biomarkers remain elusive. By conducting the integration analysis of circulating miRNAs and peripheral whole blood mRNAs using bioinformatics methods, we explored the biological role of these circulating markers in peripheral whole blood at the genome-wide level. Stroke-related circulating miRNA profile data (GSE86291) and peripheral whole blood mRNA expression data (GSE16561) were collected from the Gene Expression Omnibus (GEO) datasets...
April 10, 2018: Neuroscience
https://www.readbyqxmd.com/read/29652315/-music-therapy-procedures-controlled-by-the-brain-potentials-in-treatment-of-functional-disorders
#3
A A Zemlyanaya, G S Radchenko, A I Fedotchev
Twenty years ago, the Korsakov's Journal of Neurology and Psychiatry has published the article of Ya.I. Levin 'Brain music in the treatment of patients with insomnia'. This publication was the starting point for an innovative approach to preventing and correcting functional disorders of a person via musical or music-like stimuli that are controlled by the brain potentials of patient's. This approach called 'Music of the brain' is fully consistent with modern ideas about preventive neuroscience as a new field of scientific research at the intersection of neuroscience and preventive medicine...
2018: Zhurnal Nevrologii i Psikhiatrii Imeni S.S. Korsakova
https://www.readbyqxmd.com/read/29650443/investigation-of-mir-136-5p-key-target-genes-and-pathways-in-lung-squamous-cell-cancer-based-on-tcga-database-and-bioinformatics-analysis
#4
Zu-Cheng Xie, Tian-Tian Li, Bin-Liang Gan, Xiang Gao, Li Gao, Gang Chen, Xiao-Hua Hu
BACKGROUND: Lung squamous cell cancer (LUSC) is a common but challenging malignancy. It is important to illuminate the molecular mechanism of LUSC. Thus, we aim to explore the molecular mechanism of miR-136-5p in relation to LUSC. METHODS: We used the Cancer Genome Atlas (TCGA) database to investigate the expression of miR-136-5p in relation to LUSC. Then, we identified the possible miR-136-5p target genes through intersection of the predicted miR-136-5p target genes and LUSC upregulated genes from TCGA...
April 5, 2018: Pathology, Research and Practice
https://www.readbyqxmd.com/read/29649364/unambiguous-signature-of-the-berry-phase-in-intense-laser-dissociation-of-diatomic-molecules
#5
Foudhil Bouakline
We report strong evidence of Berry phase effects in intense laser dissociation of D2 + molecules, manifested as Aharonov-Bohm-like oscillations in the photofragments angular distribution (PAD). Our calculations show that this interference pattern strongly depends on the parity of the diatom initial rotational state, (-1)j . Indeed, the PAD local maxima (minima) observed in one case (j odd) correspond to local minima (maxima) in the other case (j even). Using simple topological arguments, we clearly show that such interference conversion is a direct signature of the Berry phase...
April 12, 2018: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/29649220/statistical-reporting-inconsistencies-in-experimental-philosophy
#6
Matteo Colombo, Georgi Duev, Michèle B Nuijten, Jan Sprenger
Experimental philosophy (x-phi) is a young field of research in the intersection of philosophy and psychology. It aims to make progress on philosophical questions by using experimental methods traditionally associated with the psychological and behavioral sciences, such as null hypothesis significance testing (NHST). Motivated by recent discussions about a methodological crisis in the behavioral sciences, questions have been raised about the methodological standards of x-phi. Here, we focus on one aspect of this question, namely the rate of inconsistencies in statistical reporting...
2018: PloS One
https://www.readbyqxmd.com/read/29648549/morphology-effect-on-photocatalytic-activity-in-bi3fe0-5nb1-5o9
#7
Xiaofeng Yin, Xiaoning Li, Wen Gu, Wei Zou, Huan Liu, Liuyang Zhu, Zhengping Fu, Yalin Lu
In this work, the Aurivillius-phase ferroelectric Bi3Fe0.5Nb1.5O9 were synthesized by hydrothermal (BFNO-H) and solid state methods (BFNO-S) respectively. The BFNO-H shows a hierarchical morphology, which is stacked by intersecting single-crystal nanosheets with {001} and {110} exposed facets, while the BFNO-S shows disorganized micron-scale morphology. BFNO-H shows a much stronger photodegradation activity (10.4 times and 9.8 times) than BFNO-S in the visible-light photodegradation of rhodamine B (RhB) and salicylic acid (SA)...
April 12, 2018: Nanotechnology
https://www.readbyqxmd.com/read/29644534/co-designing-urban-living-solutions-to-improve-older-people-s-mobility-and-well-being
#8
Steve Cinderby, Howard Cambridge, Katia Attuyer, Mark Bevan, Karen Croucher, Rose Gilroy, David Swallow
Mobility is a key aspect of active ageing enabling participation and autonomy into later life. Remaining active brings multiple physical but also social benefits leading to higher levels of well-being. With globally increasing levels of urbanisation alongside demographic shifts meaning in many parts of the world this urban population will be older people, the challenge is how cities should evolve to enable so-called active ageing. This paper reports on a co-design study with 117 participants investigating the interaction of existing urban spaces and infrastructure on mobility and well-being for older residents (aged 55 + years) in three cities...
April 11, 2018: Journal of Urban Health: Bulletin of the New York Academy of Medicine
https://www.readbyqxmd.com/read/29643826/a-neurodynamic-model-of-feature-based-spatial-selection
#9
Mateja Marić, Dražen Domijan
Huang and Pashler (2007) suggested that feature-based attention creates a special form of spatial representation, which is termed a Boolean map. It partitions the visual scene into two distinct and complementary regions: selected and not selected. Here, we developed a model of a recurrent competitive network that is capable of state-dependent computation. It selects multiple winning locations based on a joint top-down cue. We augmented a model of the WTA circuit that is based on linear-threshold units with two computational elements: dendritic non-linearity that acts on the excitatory units and activity-dependent modulation of synaptic transmission between excitatory and inhibitory units...
2018: Frontiers in Psychology
https://www.readbyqxmd.com/read/29642758/identification-of-significant-gene-signatures-and-prognostic-biomarkers-for-patients-with-cervical-cancer-by-integrated-bioinformatic-methods
#10
Xiaofang Li, Run Tian, Hugh Gao, Feng Yan, Le Ying, Yongkang Yang, Pei Yang, Yan'e Gao
Cervical cancer is the leading cause of death with gynecological malignancies. We aimed to explore the molecular mechanism of carcinogenesis and biomarkers for cervical cancer by integrated bioinformatic analysis. We employed RNA-sequencing details of 254 cervical squamous cell carcinomas and 3 normal samples from The Cancer Genome Atlas. To explore the distinct pathways, messenger RNA expression was submitted to a Gene Set Enrichment Analysis. Kyoto Encyclopedia of Genes and Genomes and protein-protein interaction network analysis of differentially expressed genes were performed...
January 1, 2018: Technology in Cancer Research & Treatment
https://www.readbyqxmd.com/read/29630033/a-randomized-comparison-between-interscalene-and-small-volume-supraclavicular-blocks-for-arthroscopic-shoulder-surgery
#11
Julián Aliste, Daniela Bravo, Diego Fernández, Sebastián Layera, Roderick J Finlayson, De Q Tran
BACKGROUND AND OBJECTIVES: This randomized trial compared ultrasound (US)-guided interscalene block (ISB) and small-volume supraclavicular block (SCB) for arthroscopic shoulder surgery. We hypothesized that SCB would provide equivalent analgesia to ISB 30 minutes after surgery without the risk of hemidiaphragmatic paralysis (HDP). METHODS: All patients received an US-guided intermediate cervical plexus block. In the ISB group, US-guided ISB was performed with 20 mL of levobupivacaine 0...
April 6, 2018: Regional Anesthesia and Pain Medicine
https://www.readbyqxmd.com/read/29629634/-why-should-i-the-one-who-was-raped-be-forced-to-take-training-in-what-sexual-assault-is-sexual-assault-survivors-and-those-who-know-survivors-responses-to-a-campus-sexual-assault-education-program
#12
Meredith G F Worthen, Samantha A Wallace
This study critically examines sexual assault survivors' (people with histories of sexual assault) and those who know survivors' (those who know and/or who are close to people with histories of sexual assault) responses to a mandatory online campus sexual assault education program using both quantitative survey data ( N = 1,899) and qualitative narratives ( n = 41) from a sample of students at a large southern university with special attention to gender, sexual identity, race, ethnicity, college group affiliations (student athletics, fraternities/sororities, LGBTQ [lesbian, gay, bisexual, and transgender, queer] ally programs), and the intersections between these identities and affiliations...
April 1, 2018: Journal of Interpersonal Violence
https://www.readbyqxmd.com/read/29629299/ethnicity-and-nationality-among-ethiopians-in-canada-s-census-data-a-consideration-of-overlapping-and-divergent-identities
#13
Daniel K Thompson
This article addresses the intersection of 'homeland' politics and diaspora identities by assessing whether geopolitical changes in Ethiopia affect ethno-national identifications among Ethiopian-origin populations living abroad. Officials in Ethiopia's largest ethnically-defined states recently began working to improve diaspora-homeland relations, historically characterised by ethnically-mobilized support for opposition and insurgency. The emergence of an 'Ethiopian-Somali' identity indicated in recent research, previously regarded as a contradiction in terms, is the most striking of a series of realignments between ethnicity and nationality...
2018: Comparative Migration Studies
https://www.readbyqxmd.com/read/29629136/dynamics-of-recombination-via-conical-intersection-in-a-semiconductor-nanocrystal
#14
Wei-Tao Peng, B Scott Fales, Yinan Shu, Benjamin G Levine
Conical intersections are well known to introduce nonradiative decay pathways in molecules, but have only recently been implicated in nonradiative recombination processes in materials. Here we apply excited state ab initio molecular dynamics simulations based on a multireference description of the electronic structure to defective silicon nanocrystals up to 1.7 nm in diameter to search for accessible nonradiative recombination pathways. Dangling bond defects are found to induce conical intersections between the ground and first excited electronic states of five systems of various sizes...
January 21, 2018: Chemical Science
https://www.readbyqxmd.com/read/29627964/evaluating-concurrent-validity-of-criminal-justice-and-clinical-assessments-among-women-on-probation
#15
Camila D Odio, Megan Carroll, Susan Glass, Ashley Bauman, Faye S Taxman, Jaimie P Meyer
BACKGROUND: Women in the criminal justice (CJ) system experience complex and comorbid medical, psychiatric, and substance use disorders, which often contribute to CJ involvement. To identify intersections between CJ and health needs, we calculated Spearman r correlations between concurrent CJ and clinical assessments from women on probation in Connecticut who were enrolled in a clinical trial. We examined longitudinal trends in CJ risk scores over 9 years of observation (2005-2014), modeling time to probation recidivism with shared gamma frailty models and comparing contiguous time points by Wilcoxon matched-pairs signed rank tests...
April 7, 2018: Health & Justice
https://www.readbyqxmd.com/read/29627933/care-wounds-precarious-vulnerability-and-the-potential-of-exposure
#16
Lauren Cubellis
What does it mean to offer care when the act of caring is wounding to its giver? For peer specialists-individuals with lived experience as patients in the psychiatric system-this question shapes how they use their own histories to provide support for individuals experiencing psychiatric crisis. Peer support is unique in the way it draws on empathetic resonance and depends on carefully deployed vulnerability; where one connects with others through the recognition of shared experience and mutual hurt. For peers, care works when this guidance, reassurance, and "being with"-all of which draw upon their own stories of traumatic history and variegated suffering-mitigate the present crisis being experienced by another...
April 7, 2018: Culture, Medicine and Psychiatry
https://www.readbyqxmd.com/read/29627710/crash-sequence-based-risk-matrix-for-motorcycle-crashes
#17
Kun-Feng Wu, Lekshmi Sasidharan, Craig P Thor, Sheng-Yin Chen
Considerable research has been conducted related to motorcycle and other powered-two-wheeler (PTW) crashes; however, it always has been controversial among practitioners concerning with types of crashes should be first targeted and how to prioritize resources for the implementation of mitigating actions. Therefore, there is a need to identify types of motorcycle crashes that constitute the greatest safety risk to riders - most frequent and most severe crashes. This pilot study seeks exhibit the efficacy of a new approach for prioritizing PTW crash causation sequences as they relate to injury severity to better inform the application of mitigating countermeasures...
April 5, 2018: Accident; Analysis and Prevention
https://www.readbyqxmd.com/read/29626819/cyclist-exposure-to-black-carbon-ultrafine-particles-and-heavy-metals-an-experimental-study-along-two-commuting-routes-near-antwerp-belgium
#18
Jelle Hofman, Roeland Samson, Steven Joosen, Ronny Blust, Silvia Lenaerts
Urban environments typically exhibit large atmospheric pollution variation, in both space and time. In contrast to traditional monitoring networks suffering from a limited spatial coverage, mobile platforms enable personalized high-resolution monitoring, providing valuable insights into personal atmospheric pollution exposure, and the identification of potential pollution hotspots. This study evaluated personal cyclist exposure to UFPs, BC and heavy metals whilst commuting near Antwerp, Belgium, by performing mobile measurements with wearable black carbon (BC) and ultrafine particle (UFP) instruments...
April 4, 2018: Environmental Research
https://www.readbyqxmd.com/read/29625033/galectins-control-mtor-in-response-to-endomembrane-damage
#19
Jingyue Jia, Yakubu Princely Abudu, Aurore Claude-Taupin, Yuexi Gu, Suresh Kumar, Seong Won Choi, Ryan Peters, Michal H Mudd, Lee Allers, Michelle Salemi, Brett Phinney, Terje Johansen, Vojo Deretic
The Ser/Thr protein kinase mTOR controls metabolic pathways, including the catabolic process of autophagy. Autophagy plays additional, catabolism-independent roles in homeostasis of cytoplasmic endomembranes and whole organelles. How signals from endomembrane damage are transmitted to mTOR to orchestrate autophagic responses is not known. Here we show that mTOR is inhibited by lysosomal damage. Lysosomal damage, recognized by galectins, leads to association of galectin-8 (Gal8) with the mTOR apparatus on the lysosome...
April 5, 2018: Molecular Cell
https://www.readbyqxmd.com/read/29624644/producing-internal-suspect-bodies-divisive-effects-of-uk-counter-terrorism-measures-on-muslim-communities-in-leeds-and-bradford
#20
Madeline-Sophie Abbas
Research on UK government counter-terrorism measures has claimed that Muslims are treated as a 'suspect community'. However, there is limited research exploring the divisive effects that membership of a 'suspect community' has on relations within Muslim communities. Drawing from interviews with British Muslims living in Leeds or Bradford, I address this gap by explicating how co-option of Muslim community members to counter extremism fractures relations within Muslim communities. I reveal how community members internalize fears of state targeting which precipitates internal disciplinary measures...
April 6, 2018: British Journal of Sociology
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