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https://www.readbyqxmd.com/read/28726890/dynamics-and-resonances-of-the-h-2-s-ch-x-1-%C3%AE-reaction-in-the-electronic-ground-state-a-detailed-quantum-wavepacket-study
#1
P Sundaram, V Manivannan, R Padmanaban
Initial state-selected and energy resolved channel-specific reaction probabilities, integral cross sections and thermal rate constants of the H((2)S) + CH(+)(X(1)Σ(+)) reaction are calculated within the coupled states approximation by a time-dependent wave packet propagation method. The new ab initio global potential energy surface (PES) of the electronic ground state (1 (2)A') of the system, recently reported by Li et al. [J. Chem. Phys., 2015, 142, 124302], is employed for this purpose. All partial wave contributions up to the total angular momentum J = 60 are considered to obtain the converged integral reaction cross section up to a collision energy of 1...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28724887/first-ornithomimid-theropoda-ornithomimosauria-from-the-upper-cretaceous-djadokhta-formation-of-t%C3%A3-gr%C3%A3-giin-shiree-mongolia
#2
Chinzorig Tsogtbaatar, Yoshitsugu Kobayashi, Tsogtbaatar Khishigjav, Philip J Currie, Mahito Watabe, Barsbold Rinchen
The Upper Cretaceous Djadokhta Formation has been intensively surveyed for its fossil vertebrate fauna for nearly a century. Amongst other theropods, dromaeosaurids and parvicursorines are common in the formation, but ornithomimosaurs are extremely rare. A new ornithomimosaur material was discovered from the Djadokhta Formation, represented by eolian deposits, of the Tögrögiin Shiree locality, Mongolia. This is only the third ornithomimosaur specimen reported from this formation, and includes the astragalus, the calcaneum, the third distal tarsal, and a complete pes...
July 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28721617/effect-of-membrane-property-and-feed-water-organic-matter-quality-on-long-term-performance-of-the-gravity-driven-membrane-filtration-process
#3
Dongwhi Lee, Yuri Lee, Shin Sik Choi, Sang-Ho Lee, Kyoung-Woong Kim, Yunho Lee
This study investigated the influence of membrane property and feed water organic matter quality on the permeate flux and water quality during gravity-driven membrane (GDM) filtration. GDM filtration was continuously carried out over 500 days at hydrostatic pressure of 65 mbar in dead-end mode without any back-flushing or membrane cleaning. Three ultrafiltration (UF) membranes (PES-100 kDa, PVDF-120 kDa, and PVDF-100 kDa) and one microfiltration (MF) membrane (PTFE-0.3 μm) were tested for treating lake water with varied organic matter qualities due to algal growth...
July 18, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28719213/full-dimensional-excited-state-intramolecular-proton-transfer-dynamics-of-salicylic-acid
#4
Tim Raeker, Bernd Hartke
Not all photodynamical processes are ultrafast processes in the range of 100 fs. Thus, using high-level ab initio methods for systems evolving along deactivation pathways in the excited state for picoseconds is not feasible. We will present full-dimensional photodynamics using the floating-occupation configuration-interaction (FOCI) treatment with single and paired double excitations based on the semiempirical RM1 Hamiltonian. Salicylic acid (SAc) served as our sample system which is a well-studied system both experimentally and theoretically by static calculations...
July 18, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28719206/direct-quantum-dynamics-using-grid-based-wavefunction-propagation-and-machine-learned-potential-energy-surfaces
#5
Gareth W Richings, Scott Habershon
We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multi configurational time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated ``on-the-fly''. The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde, and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine...
July 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28714795/analysis-of-physical-activity-among-free-living-nonagenarians-from-a-sardinian-longevous-population
#6
Giovanni Mario Pes, Maria Pina Dore, Alessandra Errigo, Michel Poulain
Physical activity was identified as a major determinant of longevity. Using wearable accelerometers, we evaluated energy expenditure (EE), including resting- (REE) and total-energy expenditure, (TEE), physical activity level (PAL), percentage of PAL ≥ 3 metabolic equivalent tasks (METs), number of steps, resting index (RI%) and sleeping patterns in 44 free-living nonagenarians (27 men) residing in a Sardinian village famous for its longevous population. The average REE and TEE recorded were: men 1278 ± 161 kcal/day and 957 ± 110, and women: 2286 ± 541kcal/day and 1811 ± 308 in the women, respectively...
July 17, 2017: Journal of Aging and Physical Activity
https://www.readbyqxmd.com/read/28708627/nickel-adsorption-onto-polyurethane-ethylene-and-vinyl-acetate-sorbents
#7
Munawar Iqbal, Zahid Ali, M Afzal Qamar, Abid Ali, Fida Hussain, Mazhar Abbas, Jan Nisar
The present study was conducted to appraise the efficiencies of polyurethane ethylene sorbent (PES) and vinyl acetate sorbent (VAS) for nickel (Ni) adsorption. Process variables, i.e. Ni(II) ions initial concentration, pH, contact time and adsorbent dosage were optimized by response surface methodology (RSM) approach. The Ni(II) adsorption was fitted to the kinetic models (pseudo-first-order and pseudo-second-order) and adsorption isotherms (Freundlich and Langmuir). At optimum conditions of process variables, 171...
July 2017: Water Science and Technology: a Journal of the International Association on Water Pollution Research
https://www.readbyqxmd.com/read/28706497/the-sustained-influence-of-an-error-on-future-decision-making
#8
Björn C Schiffler, Sara L Bengtsson, Daniel Lundqvist
Post-error slowing (PES) is consistently observed in decision-making tasks after negative feedback. Yet, findings are inconclusive as to whether PES supports performance accuracy. We addressed the role of PES by employing drift diffusion modeling which enabled us to investigate latent processes of reaction times and accuracy on a large-scale dataset (>5,800 participants) of a visual search experiment with emotional face stimuli. In our experiment, post-error trials were characterized by both adaptive and non-adaptive decision processes...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/28702960/buccal-bone-dimensions-and-aesthetic-outcome-at-maxillary-incisors-replaced-by-conventional-dental-implants-a-case-series-with-a-5-year-follow-up
#9
G B Menchini Fabris, S Marconcini, A Barone, E Velasco Ortega, E Bressan, P Balleri
In the aesthetic field, successful replacement of a tooth with a dental implant requires blend and harmony within the existing dentition. The influence of the dimension of buccal bone at implant sites on aesthetic outcomes and the relation between buccal bone horizontal and vertical dimensions are unclear. The aim of the present study is to investigate the correlation between buccal bone thickness, buccal bone level and aesthetic outcome in conventionally placed implants – placed five or more years previously – supporting single maxillary incisors...
July 13, 2017: Journal of Biological Regulators and Homeostatic Agents
https://www.readbyqxmd.com/read/28697226/randomized-split-face-d%C3%A3-collet%C3%A3-comparative-trial-of-procedure-enhancement-system-for-fractional-non-ablative-laser-resurfacing-treatment
#10
Deanne Mraz Robinson, Ashton P Frulla
<p>INTRODUCTION: A topical proprietary procedural enhancement system (PES) containing a combination of active ingredients including a tripeptide and hexapeptide (TriHex Technology™, Alastin Procedure Enhancement Invasive System, ALASTIN Skincare™, Inc., Carlsbad, CA) has been used successfully to aid in healing and improve symptomatology following resurfacing procedures.</p> <p>METHODS: PES (Gentle Cleanser, Regenerating Skin Nectar with TriHex Technology™, Ultra Nourishing Moisturizer with TriHex Technology™, Soothe + Protect Recovery Balm, Broad Spectrum 30+ Sunscreen) was compared to a basic regimen (Aquaphor™, Cerave™ cleanser, Vanicream™, Alastin Broad Spectrum 30+ Sunscreen) in a split face/ décolleté trial following fractional non-ablative thulium-doped resurfacing treatment to the face or décolleté...
July 1, 2017: Journal of Drugs in Dermatology: JDD
https://www.readbyqxmd.com/read/28695746/improvement-of-hepatogenic-differentiation-of-ips-cells-on-an-aligned-polyethersulfone-compared-to-random-nanofibers
#11
Maryam Mahmoodinia Maymand, Hamid Reza Soleimanpour-Lichaei, Abdolreza Ardeshirylajimi, Masoud Soleimani, Seyed Ehsan Enderami, Shahrzad Nojehdehi, Farkhondeh Behjati, Maryam Kabir Salmani
The application of stem cells holds great promises in cell and tissue transplants. This study was designed to compare the hepatogenic differentiation of iPSCs on aligned PES/COL versus random. Aligned and random PES/COL nanofibrus scaffolds were fabricated by electrospining and their surface modified through plasma treatment and collagen coating. The scaffolds were characterized using scanning electron microscopy (SEM) and ATR-FTIR. Morphology and biochemical activities of the differentiated hepatocyte-like cells (HLCs) were examined after 5 and 20 days of differentiation...
July 11, 2017: Artificial Cells, Nanomedicine, and Biotechnology
https://www.readbyqxmd.com/read/28695664/managing-fall-armyworm-spodoptera-frugiperda-lepidoptera-noctuidae-with-bt-maize-and-insecticides-in-south-brazil
#12
Leonardo M Burtet, Oderlei Bernardi, Adriano A Melo, Maiquel P Pes, Thiago T Strahl, Jerson Vc Guedes
BACKGROUND: Maize plants expressing insecticidal proteins of Bacillus thuringiensis are valuable options for managing fall armyworm (FAW), Spodoptera frugiperda, in Brazil. However, control failures were reported, and therefore insecticides have been used to control this species. Based on these, we evaluated Bt maize and its integration with insecticides against FAW in south Brazil. RESULTS: Early-planted Agrisure TL, Herculex, Optimum Intrasect and non-Bt maize plants were severely damaged by FAW and required up to three insecticidal sprays...
July 11, 2017: Pest Management Science
https://www.readbyqxmd.com/read/28694415/-screening-of-deep-vein-thrombosis-prior-to-surgery-using-d-dimer-testing-and-venous-ultrasonography-of-lower-extremities
#13
Akira Joraku, Satoshi Nitta, Ken Tanaka, Daishi Ichioka, Atsushi Ikeda, Takayuki Yoshino, Shuya Kandori, Takashi Kawahara, Natsui Waku, Takahiro Kojima, Hiroyuki Nishiyama
Deep vein thrombus (DVT) in a patient awaiting surgery is a considerable source of pulmonary embolisms (PEs) during the surgical period, but screening for DVTs has not been emphasized. This retrospective study was conducted to identify factors associated with a positive D-dimer result and DVT diagnosis in order to evaluate the usefulness of DVT screening for patients awaiting surgery. A total of 1,061 patients (872 males, 189 females) underwent D-dimer testing prior to urological surgery at Tsukuba University Hospital between April 2013 and March 2016...
June 2017: Hinyokika Kiyo. Acta Urologica Japonica
https://www.readbyqxmd.com/read/28693101/monitoring-alkylphenols-in-water-using-the-polar-organic-chemical-integrative-sampler-pocis-determining-sampling-rates-via-the-extraction-of-pes-membranes-and-oasis-beads
#14
Ludovica Silvani, Carmela Riccardi, Espen Eek, Marco Petrangeli Papini, Nicolas A O Morin, Gerard Cornelissen, Amy M P Oen, Sarah E Hale
Polar organic chemical integrative samplers (POCIS) have previously been used to monitor alkylphenol (AP) contamination in water and produced water. However, only the sorbent receiving phase of the POCIS (Oasis beads) is traditionally analyzed, thus limiting the use of POCIS for monitoring a range of APs with varying hydrophobicity. Here a "pharmaceutical" POCIS was calibrated in the laboratory using a static renewal setup for APs (from 2-ethylphenol to 4-n-nonylphenol) with varying hydrophobicity (log Kow between 2...
June 21, 2017: Chemosphere
https://www.readbyqxmd.com/read/28688379/formaldehyde-roaming-dynamics-comparison-of-quasi-classical-trajectory-calculations-and-experiments
#15
Paul L Houston, Xiaohong Wang, Aryya Ghosh, Joel M Bowman, Mitchell S Quinn, Scott H Kable
The photodissociation dynamics of roaming in formaldehyde are studied by comparing quasi-classical trajectory calculations performed on a new potential energy surface (PES) to new and detailed experimental results detailing the CO + H2 product state distributions and their correlations. The new PES proves to be a significant improvement over the past one, now more than a decade old. The new experiments probe both the CO and H2 products of the formaldehyde dissociation. The experimental and trajectory data offer unprecedented detail about the correlations between internal states of the CO and H2 dissociation products as well as information on how these distributions are different for the roaming and transition-state pathways...
July 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28686442/accuracy-of-frequencies-obtained-with-the-aid-of-explicitly-correlated-wave-function-based-methods
#16
Gunnar Schmitz, Ove Christiansen
We asses the basis set convergence of harmonic frequencies using different explicitly correlated wave function based methods. All commonly available CCSD(T) variants as well as MP2-F12 and MP4(F12*) are considered and a hierarchy of the different approaches is established. As for reaction and atomization energies CCSD(F12*)(T*) is a close approximation to CCSD(F12)(T*) and clearly superior to the other tested approximations. The used scaling for the triples correction enhances the accuracy relative to CCSD(F12*)(T) especially for small basis sets and is very attractive since no additional computational costs are added...
July 7, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28685568/accurate-determination-of-tunneling-affected-rate-coefficients-theory-assessing-experiment
#17
Junxiang Zuo, Changjian Xie, Hua Guo, Daiqian Xie
The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES...
July 11, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28685358/asymmetric-triacetate-membrane-keeps-high-water-flux-during-ultrafiltration-in-vitro-study
#18
Yoshihiro Tange, Shingo Takesawa, Shigenori Yoshitake
Membrane fouling is a primary challenge encountered during the administration of hemodialysis (HD) and hemodiafiltration (HDF). A high-flux membrane is suitable for dialyzer reuse, since it is used repeatedly. Water flux is a benchmark used to assess the effectiveness of the dialysis membrane during treatment and it is usually evaluated to determine whether membrane fouling has occurred. Polysulfone (PS) membrane has good biocompatibility and solute permeability; however, polyethersulfone (PES) is often used as a hemodiafilter membrane because of better hydrophilicity compared to PS...
July 6, 2017: Journal of Artificial Organs: the Official Journal of the Japanese Society for Artificial Organs
https://www.readbyqxmd.com/read/28678503/understanding-trends-in-autoignition-of-biofuels-homologous-series-of-oxygenated-c5-molecules
#19
Lintao Bu, Peter N Ciesielski, David J Robichaud, Seonah Kim, Robert L McCormick, Thomas D Foust, Mark R Nimlos
Oxygenated biofuels provide a renewable, domestic source of energy that can enable adoption of advanced, high-efficiency internal combustion engines, such as those based on homogeneously charged compression ignition (HCCI). Of key importance to such engines is the cetane number (CN) of the fuel, which is determined by the autoignition of the fuel under compression at relatively low temperatures (550-800 K). For the plethora of oxygenated biofuels possible, it is desirable to know the ignition delay times and the CN of these fuels to help guide conversion strategies so as to focus efforts on the most desirable fuels...
July 17, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28675885/high-performance-membrane-dialyzers-and-mortality-in-hemodialysis-patients-a-2-year-cohort-study-from-the-annual-survey-of-the-japanese-renal-data-registry
#20
Masanori Abe, Takayuki Hamano, Atsushi Wada, Shigeru Nakai, Ikuto Masakane
BACKGROUND: Little information is available regarding the type of dialyzer which results in good prognosis. This study is aimed at investigating the association between 7 types of dialyzers and 2-year mortality. METHODS: We conducted a cohort study using data from a nationwide registry of the Japanese Society for Dialysis Therapy. Subjects were 136,676 patients on maintenance hemodialysis (HD) between 2009 and 2011 who underwent maintenance HD for at least 2 years and were treated with one of the following 7 types of high-performance membrane dialyzers: cellulose triacetate (CTA), ethylene vinyl alcohol (EVAL), polyacrylonitrile (PAN), polyester polymer alloy (PEPA), polyethersulfone (PES), polymethylmethacrylate (PMMA), and polysulfone (PS)...
2017: American Journal of Nephrology
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