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Character strengths

Charusheela Ramanan, Marco Ferretti, Henny van Roon, Vladimir I Novoderezhkin, Rienk van Grondelle
LHCII, the major light harvesting antenna from plants, plays a dual role in photosynthesis. In low light it is a light-harvester, while in high light it is a quencher that protects the organism from photodamage. The switching mechanism between these two orthogonal conditions is mediated by protein dynamic disorder and photoprotective energy dissipation. The latter in particular is thought to occur in part via spectroscopically 'dark' states. We searched for such states in LHCII trimers from spinach, at both room temperature and at 77 K...
August 16, 2017: Physical Chemistry Chemical Physics: PCCP
John A Gomez, Matthias Degroote, Jinmo Zhao, Yiheng Qiu, Gustavo E Scuseria
Our overarching goal is to be able to describe both weak and strong correlation with a single, computationally affordable method without sacrificing important qualities of the wavefunction, e.g. symmetries of the Hamiltonian. We know that coupled cluster theory with low-order excitations is excellent at describing weakly-correlated systems near equilibrium, but breaks down as systems become more strongly correlated. Projected Hartree-Fock on the other hand is inherently capable of describing multireference character, but misses weak correlation...
August 14, 2017: Physical Chemistry Chemical Physics: PCCP
Anbreen Bashir, Sehrish Jabeen, Nafisa Gull, Atif Islam, Misbah Sultan, Abdul Ghaffar, Shahzad Maqsood Khan, Sadia Sagar Iqbal, Tahir Jamil
Novel biodegradable films were prepared by blending guar gum, chitosan and poly (vinyl alcohol) having mint (ME) and grapefruit peel (GE) extracts and crosslinked with nontoxic tetraethoxysilane (TEOS). The co-concentration effect of TEOS with natural extracts on the films was studied. FTIR analysis confirmed the presence of incorporated components and the developed interactions among the polymer chains. The surface morphology of the films by SEM showed the hydrophilic character due to porous network structure...
August 9, 2017: International Journal of Biological Macromolecules
Brian P Jacobs, Peter T Wolczanski, Quan Jiang, Thomas R Cundari, Samantha N MacMillan
The iron(IV) imide complexes, (Me2IPr)R2Fe=NAd (R = (neo)Pe (3a), 1-nor (3b)) undergo migratory insertion to iron(II) amides (Me2IPr)RFe{NR(Ad)} (R = (neo)Pe (4a), 1-nor (4b)) without evidence of imidyl or free nitrene character. By increasing the field strength about iron, odd-electron reactivity was circumvented via increased covalency.
August 10, 2017: Journal of the American Chemical Society
Alejandro C Cosentino, Alejandro Castro Solano
The study of individual differences in positive characteristics has mainly focused on moral traits. The objectives of this research were to study individual differences in positive characteristics from the point of view of the layperson, including non-moral individual characteristics, and to generate a replicable model of positive factors. Three studies based on a lexical approach were conducted. The first study generated a corpus of words which resulted in a refined list of socially shared positive characteristics...
2017: Frontiers in Psychology
Teng-Chun Yang, Yi-Chi Chien, Tung-Lin Wu, Ke-Chang Hung, Jyh-Horng Wu
This study investigated the effectiveness of heat-treated wood particles for improving the physico-mechanical properties and creep performance of wood/recycled-HDPE composites. The results reveal that the composites with heat-treated wood particles had significantly decreased moisture content, water absorption, and thickness swelling, while no improvements of the flexural properties or the wood screw holding strength were observed, except for the internal bond strength. Additionally, creep tests were conducted at a series of elevated temperatures using the time-temperature superposition principle (TTSP), and the TTSP-predicted creep compliance curves fit well with the experimental data...
March 30, 2017: Materials
Mackensie C Smith, Rachael M Crist, Jeffrey D Clogston, Scott E McNeil
Zeta potential is often used to approximate a nanoparticle's surface charge, i.e., cationic, anionic, or neutral character, and has become a standard characterization technique to evaluate nanoparticle surfaces. While useful, zeta potential values provide only very general conclusions about surface charge character. Without a thorough understanding of the measurement parameters and limitations of the technique, these values can become meaningless. This case study attempts to explore the sensitivity of zeta potential measurement using specifically formulated cationic, anionic, and neutral liposomes...
July 31, 2017: Analytical and Bioanalytical Chemistry
Tim Clutton-Brock
This paper traces the development of our understanding of the development of different approaches to estimating the strength of reproductive competition and sexual selection in the two sexes, based on measures of the operational sex ratio, the opportunity for sexual selection and contrasts in selection gradients between the sexes. It argues that different approaches provide complementary insights into the causes of sex differences in reproductive competition, the operation of sexual selection and the evolution of secondary sexual characters and that improvements in our understanding of the evolution of secondary sexual characters will require a more comprehensive understanding of the ways in which social and ecological conditions modify reproductive competition and development in females and males...
September 19, 2017: Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences
Yan-Zhen Zheng, Jing Xu, Qin Liang, Da-Fu Chen, Rui Guo, Zhong-Min Fu
Ethanol is one of the most commonly used solvents to extract flavonoids from propolis. Hydrogen bonding interactions play an important role in the properties of liquid system. The main objective of the work is to study the hydrogen bonding interactions between flavonoid and ethanol. Luteolin is a very common flavonoid that has been found in different geographical and botanical propolis. In this work, it was selected as the representative flavonoid to do detailed research. The study was performed from a theoretical perspective using density functional theory (DFT) method...
August 2017: Journal of Molecular Modeling
Harry Ramanantoanina, Claude Daul
Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p(5)3d(n+1) electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the electronic structure of a central metal ion together with its ligand coordination by means of the Density Functional Theory code...
August 9, 2017: Physical Chemistry Chemical Physics: PCCP
Emmanuel Aubert, Enrique Espinosa, Irène Nicolas, Olivier Jeannin, Marc Fourmigué
We compare here the halogen bond characteristics of bimolecular adducts involving either N-bromo- or N-iodosaccharin as strong halogen bond donors, with 4-picoline as a common XB acceptor. In the NBSac·Pic system, the bromine atom of NBSac is displaced toward the picoline, almost at a median position between the two nitrogen atoms, NSac and N'Pic, with NSacBr and BrN'Pic distances at 2.073(6) and 2.098(6) Å respectively. This extreme situation contrasts with the analogous iodine derivative, NISac·Pic, where the NSac-I and IN'Pic distances amount to 2...
July 26, 2017: Faraday Discussions
Melanie Hausler, Cornelia Strecker, Alexandra Huber, Mirjam Brenner, Thomas Höge, Stefan Höfer
Research has shown that character strengths are positively linked with well-being in general. However, there has not been a fine-grained analysis up to date. This study examines the individual relational aspects between the 24 character strengths, subjective well-being (SWB), and different aspects of psychological well-being (PWB) at two times of measurement (N = 117). Results showed that overall the "good character" was significantly stronger related with PWB than with SWB. The character strength "hope" was at least moderately correlated with the PWB aspects meaning, optimism and autonomy, and "zest" with the PWB aspects relationships and engagement...
2017: Frontiers in Psychology
Robert W Newberry, Ronald T Raines
The carbonyl group holds a prominent position in chemistry and biology not only because it allows diverse transformations but also because it supports key intermolecular interactions, including hydrogen bonding. More recently, carbonyl groups have been found to interact with a variety of nucleophiles, including other carbonyl groups, in what we have termed an n→π* interaction. In an n→π* interaction, a nucleophile donates lone-pair (n) electron density into the empty π* orbital of a nearby carbonyl group...
July 23, 2017: Accounts of Chemical Research
Shunichi Ishihara
Compared to other forensic comparative sciences, studies of the efficacy of the likelihood ratio (LR) framework in forensic authorship analysis are lagging. An experiment is described concerning the estimation of strength of linguistic text evidence within that framework. The LRs were estimated by trialling three different procedures: one is based on the multivariate kernel density (MVKD) formula, with each group of messages being modelled as a vector of authorship attribution features; the other two involve N-grams based on word tokens and characters, respectively...
July 8, 2017: Forensic Science International
Kevin E Riley, Khanh-An Tran
Halogen bonds involving cationic halogen bond donors and anionic halogen bond acceptors have recently been recognized as being important in stabilizing the crystal structures of many salts. Theoretical characterization of these types of interactions, most importantly in terms of their directionality, has been limited. Here we generate high-quality symmetry adapted perturbation theory potential energy curves of a H3N-C[triple bond, length as m-dash]C-Br(+)Cl(-) model system in order to characterize halogen bonds involving charged species, in terms of contributions from electrostatics, exchange, induction, and dispersion, with special emphasis on analyzing contributions that are most responsible for the directionality of these interactions...
July 20, 2017: Faraday Discussions
Aristoula Selevou, George Papamokos, Martin Steinhart, George Floudas
The effect of oxygen substitution is studied in two homologous compounds of n-cyanobiphenyls with n = 8 in the bulk and under confinement within self-ordered nanoporous alumina (AAO). Oxygen substitution in 8OCB increases the dipole moment and stabilizes the crystalline, smectic, and nematic phases to higher temperatures relative to 8CB. Within their smectic- A (SmA) phase both 8CB and 8OCB behave as weak viscoelastic solids with low shear moduli reflecting the underlying supramolecular defect structure. Dielectric spectroscopy assisted by DFT calculations identified strong dipolar associations within the isotropic phases characterized by a Kirkwood-Fröhlich interaction parameter, g ∼ 0...
July 20, 2017: Journal of Physical Chemistry. B
Guillermo Moreno-Alcántar, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Hugo Torrens
We studied the influence of changing the degree of fluorination in eight new gold(i) derivatives containing both JohnPhos phosphine and polyfluorinated thiolates: [Au(SRF)(JPhos)], JPhos = P(C6H4-C6H5)(t-But)2 and RF = C6F5 (1), C6HF4 (2), C6H3F2-3,5 (3), C6H3F2-2,4 (4), C6H4F-2 (5), C6H4F-3 (6), C6H4F-4 (7) and CF3 (8). We determined the molecular and crystal structures of all new compounds by single crystal X-ray diffraction. Later, we characterised the chemical bonding scenario with quantum chemical topology tools, specifically the Quantum Theory of Atoms in Molecules (QTAIM) and the analysis of the NCI-index...
July 6, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
H Lohani, P Mishra, A Banerjee, K Majhi, R Ganesan, U Manju, D Topwal, P S Anil Kumar, B R Sekhar
We present our angle resolved photoelectron spectroscopy (ARPES) and density functional theory results on quaternary topological insulator (TI) BiSbTe1.25Se1.75 (BSTS) confirming the non-trivial topology of the surface state bands (SSBs) in this compound. We find that the SSBs, which are are sensitive to the atomic composition of the terminating surface have a partial 3D character. Our detailed study of the band bending (BB) effects shows that in BSTS the Dirac point (DP) shifts by more than two times compared to that in Bi2Se3 to reach the saturation...
July 4, 2017: Scientific Reports
Paul Kautny, Florian Glöcklhofer, Thomas Kader, Jan-Michael Mewes, Berthold Stöger, Johannes Fröhlich, Daniel Lumpi, Felix Plasser
A series of 1,2,3-triazole linked donor-acceptor chromophores are prepared by Click Chemistry from ene-yne starting materials. The effects of three distinct chemical variations are investigated: enhancing the acceptor strength through oxidation of the sulphur atom, alteration of the double bond configuration, and variation of the triazole substitution pattern. A detailed photophysical characterization shows that these alterations have a negligible effect on the absorption while dramatically altering the emission wavelengths...
July 21, 2017: Physical Chemistry Chemical Physics: PCCP
José García-Torres, Albert Serrà, Pietro Tierno, Xavier Alcobé, Elisa Vallés
Electrochemically fabricated magnetic mesoporous CoNi@Pt nanorods are excellent nanomotors with controlled magnetic propulsion and excellent catalytic properties. The core-shell structure allows a double functionality: (i) controlled motion of the nanorods by applying rotating magnetic fields at different frequencies and field strengths and (ii) effective catalytic activity of the platinum shell for reactions involving sodium borohydride. The structure and magnetic properties of the CoNi core are not modified by the presence of the Pt shell...
July 19, 2017: ACS Applied Materials & Interfaces
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