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https://www.readbyqxmd.com/read/29244907/pleading-for-a-dual-molecular-orbital-valence-bond-culture
#1
Philippe Charles Hiberty
The history of the two main theories of chemical bonding, Valence Bond and Molecular Orbital theories, with their respective localized and delocalized visions of the electron pairs, is briefly recalled with an emphasis on their equivalence at comparable computational levels. The delocalized/localized alternative also exists in the very framework of MO theory, since localized MOs can be obtained through unitary transformations which leave Slater determinants invariant. In particular, the use of hybrid orbitals in chemical interpretations is thus perfectly justified...
December 15, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/29243927/orbitally-matched-edge-doping-in-graphene-nanoribbons
#2
Rebecca A Durr, Danny Haberer, Yea-Lee Lee, Raymond Blackwell, Alin Miksi Kalayjian, Tomas Marangoni, Jisoon Ihm, Steven G Louie, Felix R Fischer
A series of trigonal planar N-, O-, and S-dopant atoms incorporated along the convex protrusion lining the edges of bottom-up synthesized chevron graphene nanoribbons (cGNRs) induce a characteristic shift in the energy of conduction and valence band edge states along with a significant reduction of the band gap of up to 0.3 eV per dopant atom per monomer. A combination of scanning probe spectroscopy and density functional theory (DFT) calculations reveals that the direction and the magnitude of charge transfer between the dopant atoms and the cGNR backbone are dominated by inductive effects and follow the expected trend in electronegativity...
December 15, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29237795/the-headache-of-terror-a-matched-cohort-study-of-adolescents-from-the-ut%C3%A3-ya-and-the-hunt-study
#3
Synne Øien Stensland, John-Anker Zwart, Tore Wentzel-Larsen, Grete Dyb
OBJECTIVE: To elaborate the risk of headache among adolescent survivors exposed to terror. METHODS: On July 22, 2011, a lone man opened gunfire, killing 69 people at a summer camp for adolescents on the Utøya islet in Norway. All 358 adolescent survivors 13 to 20 years of age were invited to participate in the Utøya interview study. Among the 213 (59%) respondents, half (49%) were male, the mean age was 17.7 years, and 13 (6%) were severely injured. For each survivor, 8 matched controls were drawn from the population-based Young-HUNT3 Study, conducted between 2006 and 2008, with a participation rate of 73%...
December 13, 2017: Neurology
https://www.readbyqxmd.com/read/29235943/-trapped-in-an-empty-waiting-room-the-existential-human-core-of-loneliness-in-old-age-a-meta-synthesis
#4
Gabriele Kitzmüller, Anne Clancy, Mojtaba Vaismoradi, Charlotte Wegener, Terese Bondas
Loneliness in old age has a negative influence on quality of life, health, and survival. To understand the phenomenon of loneliness in old age, the voices of lonely older adults should be heard. Therefore, the purpose of this meta-synthesis was to synthesize scientific studies of older adults' experiences of loneliness. Eleven qualitative articles that met the inclusion criteria were analyzed and synthesized according to Noblit and Hare's meta-ethnographic approach. The analysis revealed the overriding meaning of the existential human core of loneliness in old age expressed through the metaphor "trapped in an empty waiting room...
January 2018: Qualitative Health Research
https://www.readbyqxmd.com/read/29234699/dataset-on-analysis-of-dyeing-property-of-natural-dye-from-thespesia-populnea-bark-on-different-fabrics
#5
Kuchekar Mohini, Landge Tejashree, Navghare Vijay
The natural dyes separated from plants are of gaining interest as substitutes for synthetic dyes in food and cosmetics. Thespesia populnea (T. populnea) is widely grown plant and used in the treatment of various diseases. This study was aimed to separate natural dye from T. populnea bark and analysis of its dyeing property on different fabrics. In this investigation pharmacognostic study was carried out. The pharmacognostic study includes morphological study, microscopical examination, proximate analysis along with the phytochemical study...
February 2018: Data in Brief
https://www.readbyqxmd.com/read/29234552/differentiation-between-3-4-and-4-15-epoxyeudesmanolides-by-electrospray-ionization-tandem-mass-spectrometry
#6
Herbert Júnior Dias, Ricardo Stefani, José Carlos Tomaz, Ricardo Vessecchi, Antônio Eduardo Miller Crotti
We investigated the fragmentation of the eudesmanolide-type sesquiterpene lactones 1α-(4-hydroxymethacryloyloxy)-3α,4α-epoxy-8α-hydroxyeudesm-11(13)-6α,12-olide (1) and 1α-(2,3-epoxyangeloyloxy)-4α,15-epoxy-8α-hydroxyeudesm-11(13)-6α,12-olide (2) by electrospray ionization tandem mass spectrometry (ESI-MS/MS). The elimination of the different ester substituent at C(1) directly from protonated 1 and 2 (A) led to the formation of two regioisomer product ions B (A - RCO2H). Further fragmentation of B resulted from consecutive eliminations of H2O and CO molecules...
2017: Journal of Analytical Methods in Chemistry
https://www.readbyqxmd.com/read/29233781/synthesis-and-in-vitro-evaluation-of-2-2-ether-amino-methylene-dimedone-derivatives-as-potential-antimicrobial-agents
#7
Ali Mohd Lone, Muneer Ahmad Bhat, Muzafar Ahmad Rather, Wajaht Amin Shah, Zubair Shanib Bhat, Irfan Qadir Tantry, Poonam Prakash
The study was designed with an aim to synthesize a series of 2-(((2-ether)amino)methylene)-dimedone derivatives and evaluate the synthesized compounds for antimicrobial activity. Compound library was synthesized by reaction with alkyl, alkenyl, alkynyl and alicyclic bromo-compounds. Characterization of the synthesized compounds was performed by 1H NMR, 13C NMR and mass spectral techniques. The compounds were evaluated for their antibacterial activity against Gram-positive (Staphylococcus aureus, Bacillus subtilis, Clostridium sporogenes) and Gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli)...
December 9, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/29233779/molecular-cloning-and-characterization-of-a-novel-vip3-type-gene-from-bacillus-thuringiensis-and-evaluation-of-its-toxicity-against-helicoverpa-armigera
#8
Showkat Ahmad Lone, Abdul Malik, Jasdeep Chatrath Padaria
Vegetative insecticidal proteins represent the second generation of insecticidal trans-genes that will complement the delta endotoxins in future. A new vip3A gene was cloned from the promising native isolate, Bacillus thuringiensis JK37 obtained from the soils of maize field. The entire coding sequence of the gene (2370 bp) was amplified and cloned into pET28a(+) expression vector. The nucleotide sequence analysis revealed that deduced amino acid sequence had a variation of several amino acid residues compared to those of known Vip3A proteins and this gene was designated as vip3Aa61 by the B...
December 9, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/29233776/bovine-mastitis-an-appraisal-of-its-alternative-herbal-cure
#9
REVIEW
Saleem Mushtaq, Aabid Manzoor Shah, Aiyatullah Shah, Sajad Ahmad Lone, Aehtesham Hussain, Qazi Parvaiz Hassan, Md Niamat Ali
Bovine mastitis is globally recognised as the most common and costly disease affecting dairy herds. The disease causes huge financial losses to dairy industries by reduced yield and milk quality, deaths and culling of affected cows and also by associated treatment costs. The disease occurs due to invasion of the mammary glands by pathogenic bacteria followed by their multiplication in the milk producing tissues. The most common treatment method available against bovine mastitis is the intra-mammary infusion of antibiotics...
December 9, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/29232761/profile-of-ethnicity-living-arrangements-and-loneliness-amongst-older-adults-in-aotearoa-new-zealand-a-national-cross-sectional-study
#10
Hamish A Jamieson, Helen M Gibson, Rebecca Abey-Nesbit, Annabel Ahuriri-Driscoll, Sally Keeling, Philip J Schluter
OBJECTIVE: To explore the patterns of living arrangements, ethnicity and loneliness amongst older adults (aged 65+ years) living at home. METHODS: National interRAI-HC (International Residential Assessment Instrument-Home Care) assessments conducted between 1 September 2012 and 31 January 2016 were analysed. Analysis focused on the associations between loneliness and both ethnic groups and living arrangements. RESULTS: There were 71 859 eligible participants, with average age 82...
December 12, 2017: Australasian Journal on Ageing
https://www.readbyqxmd.com/read/29231480/-effects-of-electroacupuncture-on-synaptic-plasticity-in-hippocampal-ca3-area-of-rats-with-chronic-stress-depression
#11
Long Wang, Di Zhang, Xusheng Tian, Dan Liu, Xiaowei Sun, Yanqiu Li, Cuijuan Wang, Ming Ma, Dongjie Li, Zhongren Sun
OBJECTIVE: To explore the effects of electroacupuncture (EA) on behavioral function and synaptic plasticity in hippocampal CA3 area in rats with chronic stress depression. METHODS: According to the random number table method, 144 SD male rats were assigned into a blank group, a model group, an EA group and a fluoxetine group, then each group was divided into a 7 d subgroup, a 14 d subgroup and a 21 d subgroup, 12 rats in each subgroup. The chronic mild unpredictable stress stimulus combined with lonely breeding were applied to establish the depression model of rats, which was performed simultaneously with intervention treatment...
February 12, 2017: Zhongguo Zhen Jiu, Chinese Acupuncture & Moxibustion
https://www.readbyqxmd.com/read/29229421/the-amino-analogue-of-%C3%AE-boswellic-acid-efficiently-attenuates-the-release-of-pro-inflammatory-mediators-than-its-parent-compound-through-the-suppression-of-nf-%C3%AE%C2%BAb-i%C3%AE%C2%BAb%C3%AE-signalling-axis
#12
Shilpa Gupta, Aitizaz Ul Ahsan, Abubakar Wani, Vidushi Khajuria, Lone A Nazir, Simmi Sharma, Asha Bhagat, Parduman Raj Sharma, Subhash Bhardwaj, Kaiser J Peerzada, Bhahwal Ali Shah, Zabeer Ahmed
Natural product derivatives have proven to be cutting edge window for drug discovery and development. BA-25 (3-α-o-acetoxy-4β-amino-11-oxo-24-norurs-12-ene) an amino analogue of β-boswellic acid exhibited inhibition of TNF-α and IL-6 in THP-1 cells as demonstrated previously, however, the effect on principal inflammatory mediators such as cyclooxygenase-2 (COX-2), inducible nitric oxide synthase (iNOS) and the pathways that mediate this function remains unknown. This study was designed to examine the comparative anti-inflammatory activity of BA-25 with its parent compound, β boswellic acid both in vitro and in vivo...
December 8, 2017: Cytokine
https://www.readbyqxmd.com/read/29228767/revealing-electron-electron-interactions-within-lewis-pairs-in-chemical-systems
#13
Adam Jonathan Proud, Brendan James Henry Sheppard, Jason Kenneth Pearson
The so-called "Lewis Pair" is a ubiquitous phenomenon in chemistry and is often used as an intuitive construct to predict and rationalize chemical structure and behaviour. Concepts from the very general Valence Shell Electron Pair Repulsion (VSEPR) model to the most esoteric reaction mechanism routinely rely on the notion that electrons tend to exist in pairs and that these pairs can be thought of as being localized to a particular region of space. It is precisely this localization that allows one to intuit how these pairs might behave, generally speaking, so that reasonable predictions may be made regarding molecular structure, intermolecular interactions, property trends, and reaction mechanisms, etc...
December 11, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29227682/self-attractive-hartree-decomposition-partitioning-electron-density-into-smooth-localized-fragments
#14
Tianyu Zhu, Piotr de Silva, Troy Van Voorhis
Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called Self-Attractive Hartree (SAH) decomposition, to unravel pairs of electrons directly from electron density, which unlike molecular orbitals, is a well defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments which simultaneously maximize self-repulsion and maintain regular shapes...
December 11, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29224924/prevalence-of-spontaneous-brugada-ecg-pattern-recorded-at-standard-intercostal-leads-a-meta-analysis
#15
Shaobo Shi, Hector Barajas-Martinez, Tao Liu, Yaxun Sun, Bo Yang, Congxin Huang, Dan Hu
OBJECTIVE: Typical Brugada ECG pattern is the keystone in the diagnosis of Brugada syndrome. However, the exact prevalence remains unclear, especially in Asia. The present study was designed to systematically evaluate the prevalence of spontaneous Brugada ECG pattern recorded at standard leads. METHODS: We searched the Medline, Embase and Chinese National Knowledge Infrastructure (CNKI) for studies of the prevalence of Brugada ECG pattern, published between Jan 1, 2003, and September 1, 2016...
December 5, 2017: International Journal of Cardiology
https://www.readbyqxmd.com/read/29222945/children-with-atopic-dermatitis-may-have-unacknowledged-contact-allergies-contributing-to-their-skin-symptoms
#16
Anne Birgitte Simonsen, Jeanne Duus Johansen, Mette Deleuran, Charlotte Gotthard Mortz, Lone Skov, Mette Sommerlund
BACKGROUND: Whether children with atopic dermatitis have an altered risk of contact allergy than children without atopic dermatitis is frequently debated and studies have been conflicting. Theoretically, the impaired skin barrier in AD facilitates the penetration of potential allergens and several authors have highlighted the risk of underestimating and overlooking contact allergy in children with atopic dermatitis. OBJECTIVE: To determine the prevalence of contact allergy in Danish children with atopic dermatitis and explore the problem of unacknowledged allergies maintaining or aggravating the skin symptoms...
December 9, 2017: Journal of the European Academy of Dermatology and Venereology: JEADV
https://www.readbyqxmd.com/read/29221440/effect-of-flecainide-on-atrial-fibrillatory-rate-in-a-large-animal-model-with-induced-atrial-fibrillation
#17
Eva Z Hesselkilde, Helena Carstensen, Maria M Haugaard, Jonas Carlson, Steen Pehrson, Thomas Jespersen, Rikke Buhl, Pyotr G Platonov
BACKGROUND: Atrial fibrillatory cycle length has been considered one of the indices of atrial electrical remodelling during atrial fibrillation (AF), which can be assessed from surface ECG by computer-assisted calculation of atrial fibrillatory rate (AFR). Horses have been suggested as a bona fide model for AF studies since horses too, develop lone AF, however data on AF characteristics in horses are extremely sparse and non-invasive characterization of AF complexity using surface ECG processing has not been reported...
December 8, 2017: BMC Cardiovascular Disorders
https://www.readbyqxmd.com/read/29219874/experiences-of-community-dwelling-older-adults-with-the-use-of-telecare-in-home-care-services-a-qualitative-systematic-review
#18
Cecilie Karlsen, Mette Spliid Ludvigsen, Carl Erik Moe, Kristin Haraldstad, Elin Thygesen
BACKGROUND: The aging population will lead to a rise in the number of people with age-related diseases, and increasing demand for home care services. Telecare is seen as a solution to this challenge by promoting aging in place. Nevertheless, there is still a poor understanding of older adults' experiences with the actual use of telecare. OBJECTIVE: The aim of this review was to identify and synthesize the best available qualitative evidence of community-dwelling older adults' experience with the use of telecare in home care services...
December 2017: JBI Database of Systematic Reviews and Implementation Reports
https://www.readbyqxmd.com/read/29218779/association-between-global-functioning-at-first-schizophrenia-diagnosis-and-treatment-resistance
#19
Henriette T Horsdal, Theresa Wimberley, Ole Köhler-Forsberg, Lone Baandrup, Christiane Gasse
AIM: Several factors such as age, gender, urbanicity and clinical treatment setting have been associated with treatment-resistant schizophrenia (TRS). We examined the association between the Global Assessment of Functioning (social Functioning [GAF-F]) score at first schizophrenia diagnosis and TRS and explored whether level of functioning could partially explain the known associations. METHODS: A nationwide population-based cohort study among individuals, who had a GAF-F score at first schizophrenia diagnosis...
December 8, 2017: Early Intervention in Psychiatry
https://www.readbyqxmd.com/read/29217172/nobiletin-induces-brown-adipocyte-like-phenotype-and-ameliorates-stress-in-3t3-l1-adipocytes
#20
Jameel Lone, Hilal Ahmad Parray, Jong Won Yun
Browning of white adipocytes (beiging) is an attractive therapeutic strategy against obesity and its associated metabolic complications. Nobiletin (NOB) is a polymethoxylated flavone present in Citrus fruits and has been reported to have anti-obesity effects. Here, we report that nobiletin exerts dual modulatory effects on adipocytes via induction of browning in 3T3-L1 white adipocytes and amelioration of stress in adipocytes. Nobiletin-induced beiging was investigated by determining expression levels of beige-specific genes and proteins by RT-PCR and immunoblot analysis, respectively...
December 4, 2017: Biochimie
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