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https://www.readbyqxmd.com/read/27918489/assessment-of-the-potential-energy-hypersurfaces-in-thymine-within-multiconfigurational-theory-casscf-vs-caspt2
#1
Javier Segarra-Martí, Antonio Francés-Monerris, Daniel Roca-Sanjuán, Manuela Merchán
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies...
December 3, 2016: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/27918473/motion-of-adsorbed-nano-particles-on-azobenzene-containing-polymer-films
#2
REVIEW
Sarah Loebner, Joachim Jelken, Nataraja Sekhar Yadavalli, Elena Sava, Nicolae Hurduc, Svetlana Santer
We demonstrate in situ recorded motion of nano-objects adsorbed on a photosensitive polymer film. The motion is induced by a mass transport of the underlying photoresponsive polymer material occurring during irradiation with interference pattern. The polymer film contains azobenzene molecules that undergo reversible photoisomerization reaction from trans- to cis-conformation. Through a multi-scale chain of physico-chemical processes, this finally results in the macro-deformations of the film due to the changing elastic properties of polymer...
December 3, 2016: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/27918353/removal-and-repositioning-of-intracorneal-ring-segments-improving-corneal-topography-and-clinical-outcomes-in-keratoconus-and-ectasia
#3
Kahei Chan, Peter S Hersh
PURPOSE: To evaluate the efficacy of removal and relocation of intracorneal ring segments for improving outcomes in treatment of keratoconus and corneal ectasia. METHODS: This is a retrospective case series conducted at a cornea and refractive surgery subspecialty practice setting. Patients with previous insertion of 2 intracorneal ring segments underwent surgical removal and repositioning of segments because of unsatisfactory visual and topographic outcomes. The principal outcomes included uncorrected and corrected visual acuities, manifest refraction, topography-derived maximum keratometry (Kmax), inferior-superior topography power difference (I - S), and higher-order aberration profile derived from wavefront analysis...
December 1, 2016: Cornea
https://www.readbyqxmd.com/read/27918352/corneal-collagen-cross-linking-for-keratoconus-in-pediatric-patients-long-term-results
#4
Prema Padmanabhan, Sudhir Rachapalle Reddi, Rama Rajagopal, Radhika Natarajan, Geetha Iyer, Bhaskar Srinivasan, Niveditha Narayanan, Meena Lakshmipathy, Shweta Agarwal
PURPOSE: To report the long-term outcome of corneal collagen cross-linking (CXL) for progressive keratoconus in pediatric patients. METHODS: "Epithelium-off" CXL was performed in pediatric eyes with progressive keratoconus. Spectacle-corrected distance visual acuity (CDVA), retinoscopy, topography, and tomography were documented preoperatively and postoperatively at 3 months, 6 months, 1 year, and annually thereafter. RESULTS: A total of 377 eyes of 336 pediatric patients aged 8 to 18 years with progressive keratoconus underwent CXL...
December 1, 2016: Cornea
https://www.readbyqxmd.com/read/27917883/comparison-of-cell-behavior-on-pva-pva-gelatin-electrospun-nanofibers-with-random-and-aligned-configuration
#5
Chen-Yu Huang, Keng-Hsiang Hu, Zung-Hang Wei
Electrospinning technique is able to create nanofibers with specific orientation. Poly(vinyl alcohol) (PVA) have good mechanical stability but poor cell adhesion property due to the low affinity of protein. In this paper, extracellular matrix, gelatin is incorporated into PVA solution to form electrospun PVA-gelatin nanofibers membrane. Both randomly oriented and aligned nanofibers are used to investigate the topography-induced behavior of fibroblasts. Surface morphology of the fibers is studied by optical microscopy and scanning electron microscopy (SEM) coupled with image analysis...
December 5, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27917397/reduced-nicotine-content-expectancies-affect-initial-responses-to-smoking
#6
Melissa Mercincavage, Joshua M Smyth, Andrew A Strasser, Steven A Branstetter
OBJECTIVES: We sought to determine if negative responses to reduced nicotine content (RNC) cigarettes during open-label trials result from smokers' (negative) expectancies. We examined the effects of nicotine content description - independent of actual nicotine content - on subjective responses (craving reduction, withdrawal suppression, mood changes, and sensory ratings) and smoking behaviors (topography measures and carbon monoxide [CO] boost). METHODS: Thirty-six 12-hour-abstinent daily smokers completed a 3-session crossover trial...
October 2016: Tobacco Regulatory Science
https://www.readbyqxmd.com/read/27916801/macromolecular-interactions-control-structural-and-thermal-properties-of-regenerated-tri-component-blended-films
#7
Ashley Lewis, Joshua C Waters, John Stanton, Joseph Hess, David Salas-de la Cruz
With a growing need for sustainable resources research has become highly interested in investigating the structure and physical properties of biomaterials composed of natural macromolecules. In this study, we assessed the structural, morphological, and thermal properties of blended, regenerated films comprised of cellulose, lignin, and hemicellulose (xylan) using the ionic liquid 1-allyl-3-methylimidazolium chloride (AMIMCl). Attenuated total reflectance Fourier transform infrared (ATR-FTIR) analysis, scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray scattering, and thermogravimetric analysis (TGA) were used to qualitatively and quantitatively measure bonding interactions, morphology, and thermal stability of the regenerated films...
November 28, 2016: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/27910889/direct-imaging-of-defect-formation-in-strained-organic-flexible-electronics-by-scanning-kelvin-probe-microscopy
#8
Tobias Cramer, Lorenzo Travaglini, Stefano Lai, Luca Patruno, Stefano de Miranda, Annalisa Bonfiglio, Piero Cosseddu, Beatrice Fraboni
The development of new materials and devices for flexible electronics depends crucially on the understanding of how strain affects electronic material properties at the nano-scale. Scanning Kelvin-Probe Microscopy (SKPM) is a unique technique for nanoelectronic investigations as it combines non-invasive measurement of surface topography and surface electrical potential. Here we show that SKPM in non-contact mode is feasible on deformed flexible samples and allows to identify strain induced electronic defects...
December 2, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27910868/relationship-between-nanotopographical-alignment-and-stem-cell-fate-with-live-imaging-and-shape-analysis
#9
Peter Newman, Jorge Luis Galenano-Niño, Pamela Graney, Joselito M Razal, Andrew I Minett, João Ribas, Raquel Ovalle-Robles, Maté Biro, Hala Zreiqat
The topography of a biomaterial regulates cellular interactions and determine stem cell fate. A complete understanding of how topographical properties affect cell behavior will allow the rational design of material surfaces that elicit specified biological functions once placed in the body. To this end, we fabricate substrates with aligned or randomly organized fibrous nanostructured topographies. Culturing adipose-derived stem cells (ASCs), we explore the dynamic relationship between the alignment of topography, cell shape and cell differentiation to osteogenic and myogenic lineages...
December 2, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27908108/dual-hydrogen-bonding-motifs-in-complexes-formed-between-tropolone-and-formic-acid
#10
Deacon J Nemchick, Michael K Cohen, Patrick H Vaccaro
The near-ultraviolet π(*)←π absorption system of weakly bound complexes formed between tropolone (TrOH) and formic acid (FA) under cryogenic free-jet expansion conditions has been interrogated by exploiting a variety of fluorescence-based laser-spectroscopic probes, with synergistic quantum-chemical calculations built upon diverse model chemistries being enlisted to unravel the structural and dynamical properties of the pertinent ground [X̃(1)A(')] and excited [Ã(1)A(')π(*)π] electronic states. For binary TrOH ⋅ FA adducts, the presence of dual hydrogen-bond linkages gives rise to three low-lying isomers designated (in relative energy order) as INT, EXT1, and EXT2 depending on whether docking of the FA ligand to the TrOH substrate takes place internal or external to the five-membered reaction cleft of tropolone...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27907257/do-multiple-fires-interact-to-affect-vegetation-structure-in-temperate-eucalypt-forests
#11
Angie Haslem, Steve W J Leonard, Matthew J Bruce, Fiona Christie, Greg J Holland, Luke T Kelly, Josephine MacHunter, Andrew F Bennett, Michael F Clarke, Alan York
Fire plays an important role in structuring vegetation in fire-prone regions worldwide. Progress has been made towards documenting the effects of individual fire events and fire regimes on vegetation structure; less is known of how different fire history attributes (e.g., time since fire, fire frequency) interact to affect vegetation. Using the temperate eucalypt foothill forests of southeastern Australia as a case study system, we examine two hypotheses about such interactions: (1) post-fire vegetation succession (e...
December 2016: Ecological Applications: a Publication of the Ecological Society of America
https://www.readbyqxmd.com/read/27906347/versatile-spectral-modulation-of-a-broadband-source-for-digital-holographic-microscopy
#12
Gaël Nardin, Tristan Colomb, Yves Emery, Christophe Moser
We demonstrate the potential of spatial light modulators for the spectral control of a broadband source in digital holographic microscopy. Used in a 'pulse-shaping' geometry, the spatial light modulator provides a versatile control over the bandwidth and wavelength of the light source. The control of these properties enables adaptation to various experimental conditions. As a first application, we show that the source bandwidth can be adapted to the off-axis geometry to provide quantitative phase imaging over the whole field of view...
November 28, 2016: Optics Express
https://www.readbyqxmd.com/read/27905317/tip-convolution-on-hopg-surfaces-measured-in-am-afm-and-interpreted-using-a-combined-experimental-and-simulation-approach
#13
Xiaoli Hu, Nicholas Chan, Ashlie Martini, Philip Egberts
Amplitude modulated atomic force microscopy (AM-AFM) was used to examine the influence of the size of the AFM tip apex on the measured surface topography of single highly oriented pyrolytic graphite (HOPG) atomic steps. Experimental measurements were complemented by molecular dynamics simulations of AM-AFM and the results from both were evaluated by comparison of the measured or simulated width of the topography at the step to that predicted using simple rigid-body geometry. The results showed that the step width, which is a reflection of the resolution of the measurement, increased with tip size, as expected, but also that the difference between the measured/simulated step width and the geometric calculation was tip size dependent...
December 1, 2016: Nanotechnology
https://www.readbyqxmd.com/read/27904497/preparation-of-polypyrrole-embedded-electrospun-poly-lactic-acid-nanofibrous-scaffolds-for-nerve-tissue-engineering
#14
Jun-Feng Zhou, Yi-Guo Wang, Liang Cheng, Zhao Wu, Xiao-Dan Sun, Jiang Peng
Polypyrrole (PPy) is a biocompatible polymer with good conductivity. Studies combining PPy with electrospinning have been reported; however, the associated decrease in PPy conductivity has not yet been resolved. We embedded PPy into poly(lactic acid) (PLA) nanofibers via electrospinning and fabricated a PLA/PPy nanofibrous scaffold containing 15% PPy with sustained conductivity and aligned topography. There was good biocompatibility between the scaffold and human umbilical cord mesenchymal stem cells as well as Schwann cells...
October 2016: Neural Regeneration Research
https://www.readbyqxmd.com/read/27903784/terrain-following-and-applications-caenorhabditis-elegans-swims-along-the-floor-using-a-bump-and-undulate-strategy
#15
Jinzhou Yuan, Hungtang Ko, David M Raizen, Haim H Bau
Nematodes such as Caenorhabditis elegans are heavier than water. When submerged in water, they settle to the bottom surface. Observations reveal that the animals do not lie flat on the bottom surface, but remain substantially suspended above the surface through continuous collisions with the surface, while maintaining their swimming gaits. Consequently, the swimming animals follow the bottom surface topography. When the bottom surface is inclined, the animals swim up or down along the incline. As the magnitude of the gravitational force can be easily estimated, this behaviour provides a convenient means to estimate the animal's propulsive thrust...
November 2016: Journal of the Royal Society, Interface
https://www.readbyqxmd.com/read/27903121/craniopharyngioma-adherence-a-comprehensive-topographical-categorization-and-outcome-related-risk-stratification-model-based-on-the-methodical-examination-of-500-tumors
#16
Ruth Prieto, José María Pascual, Maria Rosdolsky, Inés Castro-Dufourny, Rodrigo Carrasco, Sewan Strauss, Laura Barrios
OBJECTIVE Craniopharyngioma (CP) adherence strongly influences the potential for achieving a radical and safe surgical treatment. However, this factor remains poorly addressed in the scientific literature. This study provides a rational, comprehensive description of CP adherence that can be used for the prediction of surgical risks associated with the removal of these challenging lesions. METHODS This study retrospectively analyzes the evidence provided in pathological, neuroradiological, and surgical CP reports concerning 3 components of the CP attachment: 1) the intracranial structures attached to the tumor; 2) the morphology of the adhesion; and 3) the adhesion strength...
December 2016: Neurosurgical Focus
https://www.readbyqxmd.com/read/27903060/satellite-imagery-technology-in-public-health-analysis-of-site-catchment-areas-for-assessment-of-poliovirus-circulation-in-nigeria-and-niger
#17
Marina Takane, Shizu Yabe, Yumiko Tateshita, Yusuke Kobayashi, Akihiko Hino, Kazuo Isono, Hiromasa Okayasu, Ousmane M Diop, Takeo Tadono
Environmental surveillance supplements the surveillance of acute flaccid paralysis by monitoring wastewater for poliovirus circulation. Building on previous work, we analysed wastewater flow to optimise selection and placement of sampling sites with higher digital surface model (DSM) resolution. The newly developed 5-m mesh DSM from the panchromatic, remote-sensing instruments for stereo mapping on-board the Japanese advanced land observing satellite was used to estimate catchment areas and flow of sewage water based on terrain topography...
November 21, 2016: Geospatial Health
https://www.readbyqxmd.com/read/27902719/community-wide-distribution-of-a-catalytic-device-to-reduce-winter-ambient-fine-particulate-matter-from-residential-wood-combustion-a-field-study
#18
Olivia Johnston, Fay Johnston, John Todd, Grant Williamson
Residential wood combustion is the main source of elevated concentrations of fine particulate matter (PM2.5) during winter in many towns of Tasmania, Australia. A commercially available firebox catalyst in Australia has previously been shown to reduce visible smoke emissions and the manufacturer reports reductions in particle emissions generated from individual wood heaters in laboratory settings. This study aimed to evaluate the potential for community-wide distribution of the catalyst to improve the ambient winter air quality in the field...
2016: PloS One
https://www.readbyqxmd.com/read/27902419/influence-of-tick-and-mammalian-physiological-temperatures-on-borrelia-burgdorferi-biofilms
#19
Shafiq Shaikh, Venkata Arun Timmaraju, Jason P Torres, Kayla M Socarras, Priyanka A S Theophilus, Eva Sapi
The spirochaete bacterium Borrelia burgdorferisensu lato is the aetiologic agent of Lyme disease. Borrelia is transmitted to mammals through tick bite and is adapted to survive at tick and mammalian physiological temperatures. We have previously shown that B. burgdorferi can exist in different morphological forms, including the antibiotic-resistant biofilm form, in vitro and in vivo. B. burgdorferi forms aggregates in ticks as well as in humans, indicating potential of biofilm formation at both 23 and 37 °C...
November 2016: Microbiology
https://www.readbyqxmd.com/read/27901555/osteoblast-seeded-bioglass-gelatin-nanocomposite-a-promising-bone-substitute-in-critical-size-calvarial-defect-repair-in-rat
#20
Behrooz Johari, Mehdi Kadivar, Shirin Lak, Mazaher Gholipourmalekabadi, Aleksandra M Urbanska, Masoud Mozafari, Maryam Ahmadzadehzarajabad, Asaad Azarnezhad, Samane Afshari, Jamil Zargan, Saeid Kargozar
INTRODUCTION: Amid the plethora of methods to repair critical bone defects, there is no one perfect approach. In this study, we sought to evaluate a potent 3-dimensional (3D) bioactive SiO2-CaO-P2O5 glasses (bioglass)/gelatin (gel) scaffold for its biocompatibility by seeding cells as well as for its regenerative properties by animal implantation. METHODS: Osteoblast cells were seeded onto nanocomposite scaffolds to investigate the process of critical-size calvarial defect via new bone formation...
November 29, 2016: International Journal of Artificial Organs
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