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https://www.readbyqxmd.com/read/29779207/density-functional-theory-and-ab-initio-computational-evidence-for-nitrosamine-photoperoxides-hammett-substituent-effects-in-the-photogeneration-of-the-nitrooxide-intermediate
#1
Edyta M Greer, Kitae Kwon
Little attention has been focused on diradical and zwitterionic photoperoxides formed from nitrosamine compounds. Here, an attempt is made to probe the electronic character of the nitrooxide intermediate formed in photochemical reactions with triplet oxygen (3 O2 ). Theoretical studies have been conducted to screen para-substituted phenyl nitrosamines. In particular, we find that electron-withdrawing substituents produce low-lying triplet nitrooxide diradicals. A clear electronic dependence in the S0 - T1 and S0 - S1 energy gaps of nitrooxides was found using Hammett plots...
May 20, 2018: Photochemistry and Photobiology
https://www.readbyqxmd.com/read/29779169/-keeping-in-mind-the-gender-stereotype-the-role-of-need-for-closure-in-the-retrieval-induced-forgetting-of-female-managers-qualities
#2
Gennaro Pica, Antonio Pierro, Valerio Pellegrini, Valeria De Cristofaro, Annamaria Giannini, Arie W Kruglanski
The present research addressed the question of whether need for closure (NFC; Kruglanski in The psychology of closed mindedness, Psychology Press, New York, 2004) biases individuals' memory of female leaders. Merging research on role congruity theory of leadership (Koenig et al. in Psychol Bull 4:616-642, 2011. https://doi.org/10.1037/a0023557 ) and research on retrieval-induced forgetting (RIF, Anderson et al. in J Exp Psychol Learn Mem Cognit 20:1063-1087, 1994. https://doi.org/10.1037/0022-3514.65.5.861 ), we hypothesized and found that high-NFC participants show (1) a higher RIF of dimensions commonly associated with the leadership prototype (agentic/masculine) ascribed to female manager targets, when selectively retrieved dimensions commonly associated with the female prototype (communal/feminine) were ascribed to the same target; and (2) a lessened RIF of female stereotypical dimensions ascribed to female manager targets, when selectively retrieved prototypical leadership dimensions were ascribed to the same target...
May 19, 2018: Cognitive Processing
https://www.readbyqxmd.com/read/29779008/intervention-planning-for-the-reduce-maintenance-intervention-a-digital-intervention-to-reduce-reulceration-risk-among-patients-with-a-history-of-diabetic-foot-ulcers
#3
Kate Greenwell, Katy Sivyer, Kavita Vedhara, Lucy Yardley, Frances Game, Trudie Chalder, Gayle Richards, Nikki Drake, Katie Gray, John Weinman, Katherine Bradbury
OBJECTIVES: To develop a comprehensive intervention plan for the REDUCE maintenance intervention to support people who have had diabetic foot ulcers (DFUs) to sustain behaviours that reduce reulceration risk. METHODS: Theory-based, evidence-based and person-based approaches to intervention development were used. In phase I of intervention planning, evidence was collated from a scoping review of the literature and qualitative interviews with patients who have had DFUs (n=20)...
May 18, 2018: BMJ Open
https://www.readbyqxmd.com/read/29778969/social-support-under-siege-an-analysis-of-forced-migration-among-women-from-the-democratic-republic-of-congo
#4
Karin Wachter, Lauren E Gulbas
In 2016, researchers conducted a qualitative study in a mid-sized town in the United States to address gaps in research and practice related to psychosocial consequences of forced migration among women. The loss of social support and its impacts on the well-being of women are rarely addressed in refugee resettlement policy or practice overwhelmingly concerned with economic self-sufficiency. The study sought to develop theory to explain how women (n = 27) who migrated from the Democratic Republic of the Congo recreate social support post-resettlement in the United States...
May 3, 2018: Social Science & Medicine
https://www.readbyqxmd.com/read/29778952/-too-much-of-a-good-thing-the-role-of-advanced-eco-learning-and-contingency-factors-on-the-relationship-between-corporate-environmental-and-financial-performance
#5
Hengky Latan, Charbel Jose Chiappetta Jabbour, Ana Beatriz Lopes de Sousa Jabbour, Douglas William Scott Renwick, Samuel Fosso Wamba, Muhammad Shahbaz
Inspired by the natural-resource-based view (NRBV) theory, we attempt to shed light on a controversy which has been persistent over the last decade, concerning the relationship between corporate environmental performance (CEP) and corporate financial performance (CFP). Using the 'too-much-of-a-good-thing' (TMGT) concept, which suggests that "too much can be worse than too little," we link mixed results and consider the roles of advanced eco-learning and contingency factors in influencing the CEP-CFP relationship...
May 17, 2018: Journal of Environmental Management
https://www.readbyqxmd.com/read/29778929/anxiety-sensitivity-in-the-association-between-posttraumatic-stress-and-substance-use-disorders-a-systematic-review
#6
REVIEW
Anka A Vujanovic, Samantha G Farris, Brooke A Bartlett, Robert C Lyons, Moira Haller, Peter J Colvonen, Sonya B Norman
Posttraumatic stress disorder (PTSD) and substance use disorders (SUD) are complex psychiatric conditions that commonly co-occur. No evidence-based, "gold standard" treatments for PTSD/SUD comorbidity are currently available. Thus, it is imperative to better understand cognitive-affective mechanisms, targetable via cognitive-behavioral intervention (i.e., malleable), that may be related to both disorders in order to improve the theory and treatment of PTSD/SUD. Anxiety sensitivity is a malleable cognitive-affective factor with relevance to both PTSD and SUD...
May 17, 2018: Clinical Psychology Review
https://www.readbyqxmd.com/read/29778928/how-does-binuclear-zinc-amidohydrolase-fwda-work-in-the-initial-step-of-methanogenesis-from-formate-to-formyl-methanofuran
#7
Xue-Wei Zhang, Shi-Lu Chen
The initial step of methanogenesis is the fixation of CO2 to formyl-methanofuran (formyl-MFR) catalyzed by formyl-MFR dehydrogenase, which can be divided into two half reactions. Herein, the second half reaction catalyzed by FwdA (formyl-methanofuran dehydrogenase subunit A), i.e., from formate to formyl-methanofuran, has been investigated using density functional theory and a chemical model based on the X-ray crystal structure. The calculations indicate that, compared with other well-known di-zinc hydrolases, the FwdA reaction employs a reverse mechanism, including the nucleophilic attack of MFR amine on formate carbon leading to a tetrahedral gem-diolate intermediate, two steps of proton transfer from amine to formate moieties assisted by the Asp385, and the CO bond dissociation to form the formyl-MFR product...
May 11, 2018: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/29778896/formation-and-transformation-of-calcium-phosphate-phases-under-biologically-relevant-conditions-experiments-and-modelling
#8
Agnese Carino, Christian Ludwig, Antonio Cervellino, Elisabeth Müller, Andrea Testino
The experimental data on calcium phosphates formation were collected in dilute solution at constant pH (7.40) and temperature (37.0 °C) at different levels of ionic strength (IS). The evolution of the solid phase formation is described in detail using a thermodynamic-kinetic model. The thermodynamic model takes into account all relevant chemical species as well as Posner's clusters; the kinetic model, based on the discretized population balance approach, accounts for the solid formation from solution. The experimental data are consistent with an initial formation of dicalcium phosphate dihydrate (DCPD, brushite), which dominates the nucleation rate, and its rapid transformation into octacalcium phosphate (OCP) or hydroxyapatite (HA), which dominates the growth rate...
May 17, 2018: Acta Biomaterialia
https://www.readbyqxmd.com/read/29778823/toward-smart-nebulization-engineering-acoustic-airflow-to-penetrate-maxillary-sinuses-in-chronic-rhinosinusitis
#9
Shima Jowhari Moghadam, Laurent Navarro, Lara Leclerc, Sophie Hodin, Jérémie Pourchez
Treating chronic rhinosinusitis (CRS) by nebulization requires an airflow capable to deliver medication to deep target sites beyond the nasal valve. Fixed frequency acoustic airflow technology is currently available, mainly as post-surgical therapy, but still have not been able to realize the full potential of direct nose to paranasal sinuses delivery. Reported herein are the application of frequency sweep acoustic airflow and the optimization of its frequency range, sweep cycle duration and intensity. The resonant frequencies of the model's maxillary sinuses can be estimated using the Helmholtz resonator theory...
May 17, 2018: International Journal of Pharmaceutics
https://www.readbyqxmd.com/read/29778816/disneyization-a-framework-for-understanding-illicit-drug-use-in-bounded-play-spaces
#10
Tim Turner
BACKGROUND: This paper combines evidence from an ethnographic study of illicit drug use amongst tourists in Ibiza with Bryman's (2004) theoretical model of Disneyization. The principal aim was to construct a new conceptual framework that may help scholars, practitioners and policy makers make sense of dynamic patterns of illegal drug use across bounded play spaces such as tourist resorts, music festivals and nightclubs. METHODS: Ethnographic fieldwork employing a grounded theory design was undertaken over three summers in tourist locations on the Balearic island of Ibiza, including nightclubs, bars, cafes, beaches, airports and hotels...
May 17, 2018: International Journal on Drug Policy
https://www.readbyqxmd.com/read/29778810/rapid-debromination-of-polybrominated-diphenyl-ethers-pbdes-by-zero-valent-metal-and-bimetals-mechanisms-and-pathways-assisted-by-density-function-theory-calculation
#11
Rui Wang, Ting Tang, Guining Lu, Kaibo Huang, Hua Yin, Zhang Lin, Fengchang Wu, Zhi Dang
Polybrominated diphenyl ethers (PBDEs) undergo debromination when they were exposed in zerovalent metal or bimetallic systems. Yet their debromination pathways and mechanisms in these systems were not well understood. Here we reported the debromination pathways of three BDE congeners (BDE-21, 25 and 29) by nano-zerovalent iron (n-ZVI). All these BDE congeners have three bromine substituents that were located in ortho-, meta- and para-positions. Results demonstrated that BDE-21, 25 and 29 preferentially debrominate meta-, ortho- and para-bromines, respectively, suggesting that bromine substituent at each position (i...
May 17, 2018: Environmental Pollution
https://www.readbyqxmd.com/read/29778717/first-time-mothers-expectations-of-the-unknown-territory-of-childbirth-uncertainties-coping-strategies-and-going-with-the-flow
#12
Sara E Borrelli, Denis Walsh, Helen Spiby
OBJECTIVE: To explore first-time mothers' expectations of labour and birth, coping strategies they adopt during pregnancy towards childbirth and coping strategies they expect to use during labour and birth. DESIGN: A qualitative Straussian grounded theory methodology was adopted, with data collected through semi-structured interviews in the third trimester of pregnancy. Ethical approval was gained. Data analysis included the processes of coding and conceptualising data, with constant comparison between data, literature and memos...
May 7, 2018: Midwifery
https://www.readbyqxmd.com/read/29778706/validated-stability-indicating-spectrophotometric-methods-for-the-determination-of-silodosin-in-the-presence-of-its-degradation-products
#13
Shereen A Boltia, Mohammed Abdelkawy, Taghreed A Mohammed, Nahla N Mostafa
Five simple, rapid, accurate, and precise spectrophotometric methods are developed for the determination of Silodosin (SLD) in the presence of its acid induced and oxidative induced degradation products. Method A is based on dual wavelength (DW) method; two wavelengths are selected at which the absorbance of the oxidative induced degradation product is the same, so wavelengths 352 and 377 nm are used to determine SLD in the presence of its oxidative induced degradation product. Method B depends on induced dual wavelength theory (IDW), which is based on selecting two wavelengths on the zero-order spectrum of SLD where the difference in absorbance between them for the spectrum of acid induced degradation products is not equal to zero so through multiplying by the equality factor, the absorption difference is made to be zero for the acid induced degradation product while it is still significant for SLD...
April 24, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29778702/theoretical-studies-on-electroluminescent-mechanism-of-a-series-of-thermally-activated-delayed-fluorescence-emitters-possessing-asymmetric-triazine-cored-triads
#14
Jinglai Zhang, Huijuan Yuan, Songyan Feng, Keke Wen, Xugeng Guo
A series of thermally activated delayed fluorescence (TADF) emitters using asymmetric-triazine-cored triad as the electron-accepting unit have been investigated theoretically. Based on two experimentally reported TADF molecules (TPXZ-as-TAZ and oDPXZ-as-TAZ), two new molecules (mDPXZ-as-TAZ and pDPXZ-as-TAZ) have been designed to explore the isomeric effect on their TADF properties. The present results reveal that the absorption and emission spectra calculated by the time-dependent density functional theory (TD-DFT) method at the M06-2X level are match well the available experimental findings, and mDPXZ-as-TAZ and pDPXZ-as-TAZ are found to exhibit the same yellow emission as their analogue oDPXZ-as-TAZ...
May 17, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29778148/qualitatively-and-quantitatively-assessing-the-aggregation-ability-of-sludge-during-aerobic-granulation-process-combined-xdlvo-theory-with-physicochemical-properties
#15
Shasha Yuan, Mingming Gao, Hui Ma, Muhammad Zaheer Afzal, Yun-Kun Wang, Mingyu Wang, Hai Xu, Shu-Guang Wang, Xin-Hua Wang
Inexact mechanism of aerobic granulation still impedes optimization and application of aerobic granules. In this study, the extended Derjaguin, Landau, Verwey, and Overbeek (XDLVO) theory and physicochemical properties were combined to assess the aggregation ability of sludge during aerobic granulation process qualitatively and quantitatively. Results show that relative hydrophobicity of sludge and polysaccharide content of extracellular polymeric substances (EPS) increased, while electronegativity of sludge decreased during acclimation phase...
May 2018: Journal of Environmental Sciences (China)
https://www.readbyqxmd.com/read/29777966/determinants-of-choice-of-delivery-place-testing-rational-choice-theory-and-habitus-theory
#16
Anja Broda, Juliane Krüger, Stephanie Schinke, Andreas Weber
OBJECTIVE: The current study uses two antipodal social science theories, the rational choice theory and the habitus theory, and applies these to describe how women choose between intraclinical (i.e., hospital-run birth clinics) and extraclinical (i.e., midwife-led birth centres or home births) delivery places. DESIGN, SETTING, PARTICIPANTS, MEASUREMENTS: Data were collected in a cross-sectional questionnaire-based survey among 189 women. A list of 22 determinants, conceptualized to capture the two theoretical concepts, were rated on a 7-point Likert scale with 1 = unimportant to 7 = very important...
May 7, 2018: Midwifery
https://www.readbyqxmd.com/read/29777931/the-order-of-multiple-excited-state-proton-transfer-in-ternary-complex-of-norharmane-and-acetic-acids
#17
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/29777930/experimental-and-theoretical-study-of-fingerprint-spectra-of-2-4-fluorophenyl-benzimidazole-and-2-4-chlorophenyl-benzimidazole-in-terahertz-range
#18
Maojiang Song, Fei Yang, Liping Liu, Li Shen, Pengfei Hu, Caixia Su
Due to wide variety of biological and pharmacological activities of benzimidazole derivatives, the terahertz fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and 2-(4-chlorophenyl)benzimidazole are researched by employing terahertz time-domain spectroscopy and density functional theory systematically. Although the substituent at the para position on the benzene moiety are the same family elements (F, Cl) in the periodic table, both experimental and theoretical results show that there are substantial differences in their fingerprint spectra in the range of 0...
May 10, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29777824/brain-network-segregation-and-integration-during-an-epoch-related-working-memory-fmri-experiment
#19
Peter Fransson, Björn C Schiffler, William Hedley Thompson
The characterization of brain subnetwork segregation and integration has previously focused on changes that are detectable at the level of entire sessions or epochs of imaging data. In this study, we applied time-varying functional connectivity analysis together with temporal network theory to calculate point-by-point estimates in subnetwork segregation and integration during an epoch-based (2-back, 0-back, baseline) working memory fMRI experiment as well as during resting-state. This approach allowed us to follow task-related changes in subnetwork segregation and integration at a high temporal resolution...
May 16, 2018: NeuroImage
https://www.readbyqxmd.com/read/29777641/social-norms-and-adolescents-sexual-health-an-introduction-for-practitioners-working-in-low-and-mid-income-african-countries
#20
Beniamino Cislaghi, Holly Shakya
Donors, practitioners and scholars are increasingly interested in harnessing the potential of social norms theory to improve adolescents' sexual and reproductive health outcomes. However, social norms theory is multifaceted, and its application in field interventions is complex. An introduction to social norms that will be beneficial for those who intend to integrate a social norms perspective in their work to improve adolescents' sexual health in Africa is presented. First three main schools of thought on social norms, looking at the theoretical standpoint of each, are discussed...
March 2018: African Journal of Reproductive Health
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