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https://www.readbyqxmd.com/read/28534569/the-a-center-defect-in-diamond-quantum-mechanical-characterization-through-the-infrared-spectrum
#1
Simone Salustro, Giuseppe Sansone, Claudio M Zicovich-Wilson, Yves Noël, Lorenzo Maschio, Roberto Dovesi
The A-center in diamond, which consists of two nitrogen atoms substituting two neighboring carbon atoms, has been investigated at the quantum mechanical level using an all-electron Gaussian type basis set, hybrid functionals and the periodic supercell approach. In order to simulate different defect concentrations, four supercells have been considered containing 32, 64, 128 and 216 atoms, respectively. The ground state is a closed shell system where the two neighboring nitrogen atoms are separated, as a consequence of the strong repulsive interaction between the lone pairs, by 2...
May 23, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28532661/male-and-female-alcohol-consumption-and-live-birth-after-assisted-reproductive-technology-treatment-a-nationwide-register-based-cohort-study
#2
Ida Vittrup, Gitte Lindved Petersen, Mads Kamper-Jørgensen, Anja Pinborg, Lone Schmidt
The objective was to assess the potential association between female and male alcohol consumption and probability of achieving a live birth after assisted reproductive treatment. From a nationwide Danish register-based cohort information on alcohol consumption at assisted reproductive treatment initiation was linked to information on births and abortions. From 1 January 2006 to 30 September 2010, 12,981 women and their partners went through 29,834 treatment cycles. Of these, 22.4% and 20.4% led to a live birth for female abstainers and heavy consumers (>7 drinks/week), respectively...
May 10, 2017: Reproductive Biomedicine Online
https://www.readbyqxmd.com/read/28528389/a-life-less-lonely-the-state-of-the-art-in-interventions-to-reduce-loneliness-in-people-with-mental-health-problems
#3
REVIEW
Farhana Mann, Jessica K Bone, Brynmor Lloyd-Evans, Johanna Frerichs, Vanessa Pinfold, Ruimin Ma, Jingyi Wang, Sonia Johnson
PURPOSE: There is growing evidence of significant harmful effects of loneliness. Relatively little work has focused on how best to reduce loneliness in people with mental health problems. We aim to present an overview of the current state of the art in loneliness interventions in people with mental health problems, identify relevant challenges, and highlight priorities for future research and implementation. METHODS: A scoping review of the published and grey literature was conducted, as well as discussions with relevant experts, to propose a broad classification system for types of interventions targeting loneliness...
May 20, 2017: Social Psychiatry and Psychiatric Epidemiology
https://www.readbyqxmd.com/read/28527330/home-practice-in-mindfulness-based-cognitive-therapy-and-mindfulness-based-stress-reduction-a-systematic-review-and-meta-analysis-of-participants-mindfulness-practice-and-its-association-with-outcomes
#4
Christine E Parsons, Catherine Crane, Liam J Parsons, Lone Overby Fjorback, Willem Kuyken
Mindfulness-Based Cognitive Therapy (MBCT) and Mindfulness-Based Stress Reduction (MBSR) emphasize the importance of mindfulness practice at home as an integral part of the program. However, the extent to which participants complete their assigned practice is not yet clear, nor is it clear whether this practice is associated with positive outcomes. For this systematic review and meta-analysis, searches were performed using Scopus and PubMed for studies published through to the end of 2015, reporting on formal home practice of mindfulness by MBSR or MBCT participants...
May 10, 2017: Behaviour Research and Therapy
https://www.readbyqxmd.com/read/28523952/is-male-factor-infertility-associated-with-midlife-low-grade-inflammation-a-population-based-study
#5
Katia Keglberg Hærvig, Lene Kierkegaard, Rikke Lund, Helle Bruunsgaard, Merete Osler, Lone Schmidt
Male factor infertility is associated with an increased risk of disease and mortality, which has been related to markers of chronic systemic inflammation. The objective of this study was to investigate the association between male factor infertility and low-grade inflammation and furthermore to examine the lifetime prevalence of male factor infertility and overall infertility (also including female and couple infertility). The study population consisted of 2140 members of the Metropolit 1953 Danish Male Birth Cohort who had participated in the Copenhagen Aging and Midlife Biobank data collection in 2009-2011...
May 19, 2017: Human Fertility: Journal of the British Fertility Society
https://www.readbyqxmd.com/read/28513995/inner-strength-and-its-relationship-to-health-threats-in-ageing-a-cross-sectional-study-among-community-dwelling-older-women
#6
Erika Boman, Berit Lundman, Björn Nygren, Kristofer Årestedt, Regina Santamäki Fischer
AIM: To explore the relationship between inner strength and health threats among community-dwelling older women. BACKGROUND: Inner strength is described as a resource that promotes experiences of health, despite adversities. Inner strength and its dimensions (i.e. connectedness, creativity, firmness and flexibility) can be assessed using the Inner Strength Scale (ISS). Exploring attributes of weaker inner strength may yield valuable information about areas to focus on in enhancing a person's inner strength and may ultimately lead to the perception of better health...
May 17, 2017: Journal of Advanced Nursing
https://www.readbyqxmd.com/read/28513173/the-photophysics-of-deoxycytidine-and-5-methyl-deoxycytidine-in-solution-a-comprehensive-picture-by-quantum-mechanical-calculations-and-femtosecond-fluorescence-spectroscopy
#7
Lara Martinez-Fernandez, Ana J Pepino, Javier Segarra-Martí, Justina Jovaisaite, Ignacio Vayá, Artur Nenov, Dimitra Markovitsi, Thomas Gustavsson, Akos Banyasz, Marco Garavelli, Roberto Improta
The study concerns the relaxation of electronic excited states of the DNA nucleoside Deoxycytidine (dCyd) and its methylated analogue 5-methyl-deoxycytidine (5mdCyd), known to be involved in the formation of UV-induced lesions of the genetic code. Due to the existence of four closely lying and potentially coupled excited states, the deactivation pathways in these systems are particularly complex and have not been assessed so far. Here, we provide a complete mechanistic picture of the excited state relaxation of dCyd/5mdCyd in three solvents, water, acetonitrile, and tetrahydrofuran by combining femtosecond fluorescence experiments, addressing the effect of solvent proticity on the relaxation dynamics of dCyd and 5mdCyd for the first time, and two complementary Quantum Mechanical approaches (CASPT2/MM and PCM/TD-CAM-B3LYP)...
May 17, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28512668/prevalence-of-cancer-in-adult-patients-with-atopic-dermatitis-a-nationwide-study
#8
Samine Ruff, Alexander Egeberg, Yuki M F Andersen, Gunnar Gislason, Lone Skov, Jacob P Thyssen
No abstract text is available yet for this article.
May 17, 2017: Acta Dermato-venereologica
https://www.readbyqxmd.com/read/28511853/immunologic-evaluation-of-10-different-adjuvants-for-use-in-vaccines-for-chickens-against-highly-pathogenic-avian-influenza-virus
#9
Nazir Ahmed Lone, Erica Spackman, Darrell Kapczynski
Avian influenza viruses (AIV) are a threat to poultry production worldwide. Vaccination is utilized as a component of control programs for both high pathogenicity (HP) and low pathogenicity (LP) AIV. Over 95% of all AIV vaccine used in poultry are inactivated, adjuvanted products. To identify the best formulations for chickens, vaccines were prepared with beta-propiolactone (BPL) inactivated A/British Columbia/314514-1/2004 H7N3 LP AIV using ten commercially available or experimental adjuvants. Each vaccine formulation was evaluated for immunogenicity in chickens...
May 13, 2017: Vaccine
https://www.readbyqxmd.com/read/28511782/prevalence-of-early-repolarization-pattern-in-patients-with-lone-atrial-fibrillation
#10
Patrick W McNair, Dan M Benenson, James E Ip, George Thomas, Jim W Cheung, Christopher F Liu, Bruce B Lerman, Steven M Markowitz
BACKGROUND: The objective of this study was to test the association of early repolarization pattern (ER) with lone atrial fibrillation (AF). METHODS: Electrocardiograms (ECGs) were analyzed in blinded fashion in a case-control study of 182 patients with lone AF and 182 controls without AF. RESULTS: Patients with lone AF and controls had similar frequencies of ER pattern (15% vs. 19%, p=0.40). In patients <50years of age, there was also no difference in the percentage of patients with ER in the AF and control groups (17% vs...
April 28, 2017: Journal of Electrocardiology
https://www.readbyqxmd.com/read/28511734/sleeping-with-one-eye-open-loneliness-and-sleep-quality-in-young-adults
#11
T Matthews, A Danese, A M Gregory, A Caspi, T E Moffitt, L Arseneault
BACKGROUND: Feelings of loneliness are common among young adults, and are hypothesized to impair the quality of sleep. In the present study, we tested associations between loneliness and sleep quality in a nationally representative sample of young adults. Further, based on the hypothesis that sleep problems in lonely individuals are driven by increased vigilance for threat, we tested whether past exposure to violence exacerbated this association. METHOD: Data were drawn from the Environmental Risk (E-Risk) Longitudinal Twin Study, a birth cohort of 2232 twins born in England and Wales in 1994 and 1995...
May 17, 2017: Psychological Medicine
https://www.readbyqxmd.com/read/28511015/multi-stereocenter-containing-cyclopentanoids-from-ynamides-via-oxazolidinone-controlled-nazarov-cyclization
#12
Narasimhulu Manchala, Hanson Yeu Leuk Law, Daniel Jarrah Kerr, Rohan Volpe, Romain J Lepage, Jonathan M White, Elizabeth H Krenske, Bernard L Flynn
Achieving ready enantioselective access to multi-stereocenter containing cyclopentyl rings is an area of great significance to organic synthesis. In this work we describe a general protocol for accessing multi-stereocenter containing cyclopentanoids from simple N-alkynyloxazolidinones (Ox-ynamides). This protocol involves conversion of Ox-ynamides into Ox-activated divinyl and aryl vinyl ketones that undergo facile Nazarov cyclization with excellent chemo-, regio- and stereocontrol. The Ox auxiliary directs all aspects of reactivity and selectivity, both the electrocyclization and in the subsequent transformations of the resulting oxyallyl intermediate...
May 16, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28510435/carbenes-as-electron-pair-donors-to-co2-for-c%C3%A2-%C3%A2-%C3%A2-c-tetrel-bonds-and-c-c-covalent-bonds
#13
Janet E Del Bene, Ibon Alkorta, José Elguero
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to identify stable complexes and molecules and the transition structures that interconvert them on the potential surfaces of ten singlet carbene bases acting as electron-pair donors to CO2. The carbene bases include cyclic C(NHCH)2 or NHC, C(NH2)2, an oxygen heterocyclic carbene C(OCH)2 or OHC, C(OH)2, C(CH3)2, cyclic C3H2, CCCH2, CCl2, CCH2, and CF2. Carbene:CO2 complexes stabilized by C···C tetrel bonds have been found on all potential surfaces, whereas carbene-CO2 molecules stabilized by C-C covalent bonds have been found on eight surfaces...
May 16, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28510096/birth-weight-and-its-relation-with-medical-nutrition-therapy-in-gestational-diabetes
#14
Marianne Vestgaard, Allan Stubbe Christensen, Lone Viggers, Finn Friis Lauszus
PURPOSE: The cornerstone in treatment of gestational diabetes mellitus (GDM) is medical nutrition therapy (MNT), but the effect on birth weight is disputed. The birth weight was evaluated with respect to length of MNT and adherence to diet. METHODS: We performed a cohort study on 436 women with GDM and 254 non-diabetic women. Women with a normal oral glucose tolerance test were included as controls as they had similar background predisposition as the women with GDM...
May 16, 2017: Archives of Gynecology and Obstetrics
https://www.readbyqxmd.com/read/28507358/effect-of-citrullus-colocynthis-aqueous-seed-extract-on-beta-cell-regeneration-and-intra-islet-vasculature-in-alloxan-induced-diabetic-male-albino-rats
#15
Alia Amin, Mohammad Tahir, Khalid Pervez Lone
OBJECTIVE: To observe the effect of Citrullus colocynthis on beta cell regeneration and intra-islet vasculature. METHODS: This experimental study was conducted at the University of Health Sciences, Lahore, Pakistan, from February 2013 to January 2014. It comprised male wistar rats weighing 100-150gand aged 6-8 weeks. The animals were divided into 6 groups. Group A1 served as control. Diabetes was induced in groups A2, B2 and C2 using single intravenous injection of 50mg/kg of alloxan...
May 2017: JPMA. the Journal of the Pakistan Medical Association
https://www.readbyqxmd.com/read/28505128/a-proposal-for-a-study-on-treatment-selection-and-lifestyle-recommendations-in-chronic-inflammatory-diseases-a-danish-multidisciplinary-collaboration-on-prognostic-factors-and-personalised-medicine
#16
Vibeke Andersen, Uffe Holmskov, Signe Bek Sørensen, Mohamad Jawhara, Karina W Andersen, Anette Bygum, Lone Hvid, Jakob Grauslund, Jimmi Wied, Henning Glerup, Ulrich Fredberg, Jan Alexander Villadsen, Søren Geill Kjær, Jan Fallingborg, Seyed A G R Moghadd, Torben Knudsen, Jacob Brodersen, Jesper Frøjk, Jens F Dahlerup, Ole Haagen Nielsen, Robin Christensen, Anders Bo Bojesen, Grith Lykke Sorensen, Steffen Thiel, Nils J Færgeman, Ivan Brandslund, Allan Stensballe, Erik Berg Schmidt, Andre Franke, David Ellinghaus, Philip Rosenstiel, Jeroen Raes, Berit Heitmann, Mette Boye, Charlotte Lindgaard Nielsen, Lars Werner, Jens Kjeldsen, Torkell Ellingsen
Chronic inflammatory diseases (CIDs), including Crohn's disease and ulcerative colitis (inflammatory bowel diseases, IBD), rheumatoid arthritis, psoriasis, psoriatic arthritis, spondyloarthritides, hidradenitis suppurativa, and immune-mediated uveitis, are treated with biologics targeting the pro-inflammatory molecule tumour necrosis factor-α (TNF) (i.e., TNF inhibitors). Approximately one-third of the patients do not respond to the treatment. Genetics and lifestyle may affect the treatment results. The aims of this multidisciplinary collaboration are to identify (1) molecular signatures of prognostic value to help tailor treatment decisions to an individual likely to initiate TNF inhibitor therapy, followed by (2) lifestyle factors that support achievement of optimised treatment outcome...
May 15, 2017: Nutrients
https://www.readbyqxmd.com/read/28501599/ph-induced-single-step-shift-of-hydrophobic-patches-followed-by-formation-of-an-mg-state-and-an-amyloidogenic-intermediate-in-lima-bean-trypsin-inhibitor-lbti
#17
Javed Masood Khan, Mohammad A Alsenaidy, Mohd Shahnawaz Khan, Priyankar Sen, Rizwan Hasan Khan, Sadaf Fatima
Lima Bean Trypsin Inhibitor (LBTI) is 83 residues monomeric protein of 9.0 KDa, consisting of six antiparallel β-strands and can undergo concentration dependant dimerization. We have tried to characterize folding intermediates of LBTI under equilibrium denaturation conditions. We have used various spectroscopic and microscopic techniques to understand the folding and misfolding pathways. LBTI forms molten globule structure at pH 2 and amyloidiogenic intermediate state (I(a)) at pH 4. pH induced Shifting of surface exposed hydrophobic patches and that followed by withdrawal of the lone tyrosine residue (Y69) towards nonpolar environment have been reported...
May 10, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28497208/the-detrimental-effects-of-adolescents-chronic-loneliness-on-motivation-and-emotion-regulation-in-social-situations
#18
Janne Vanhalst, Koen Luyckx, Stijn Van Petegem, Bart Soenens
In adolescence, when establishing and maintaining satisfying social relationships is a key developmental task, chronic loneliness is related to a host of negative outcomes. This study aimed at examining motivational and regulatory factors related to chronic loneliness. Specifically, this study investigated chronically lonely adolescents' responses to hypothetical vignettes of social inclusion and exclusion, thereby focusing on (a) adolescents' willingness and motivation to approach social inclusion and (b) emotion regulation strategies to deal with social exclusion...
May 11, 2017: Journal of Youth and Adolescence
https://www.readbyqxmd.com/read/28492077/anomalously-rapid-tunneling-charge-transport-across-sams-of-oligoethylene-glycol
#19
Mostafa Baghbanzadeh, Carleen M Bowers, Dmitrij Rappoport, Tomasz Zaba, Li Yuan, Kyungtae Kang, Kung-Ching Liao, Mathieu Gonidec, Philipp Rothemund, Piotr Cyganik, Alán Aspuru-Guzik, George M Whitesides
This paper describes charge transport by tunneling across self-assembled monolayers (SAMs) of thiol-terminated derivatives of oligo(ethylene glycol) (HS(CH2CH2O)nCH3; HS(EG)nCH3); these SAMs are positioned between gold bottom electrodes and Ga2O3/EGaIn top electrodes. Comparison of the attenuation factor (β of the simplified Simmons equation) across these SAMs with the corresponding value obtained with length-matched SAMs of oligophenyls (HS(Ph)nH) and n-alkanethiols (HS(CH2)nH) demonstrates that SAMs of oligoethylene glycol have values of β (β(EG)n = 0...
May 11, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28490828/family-trajectories-and-well-being-of-children-born-to-lone-mothers-in-the-uk
#20
Elena Mariani, Berkay Özcan, Alice Goisis
We investigate how lone mothers' heterogeneity in partnership trajectories is associated with children's well-being. We use data from the Millennium Cohort Study, which follows a large sample of children born in the UK in 2000-2002. We divide children who were born to lone mothers into four groups based on their mothers' partnership trajectories between birth and age seven, which cover more than 80% of these children's family experiences. We then analyse how these trajectories are associated with markers of health, cognitive and socio-emotional outcomes measured at around age seven...
2017: European Journal of Population
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