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https://www.readbyqxmd.com/read/29792431/the-o-no-v-vibrational-relaxation-processes-revisited
#1
Pedro J S B Caridade, Jing Li, Vinícius C Mota, António J C Varandas
We have carried out a quasi-classical trajectory study of the $\mathrm{O}+\mathrm{NO}(v)$ energy transfer process using DMBE potential energy surfaces for the ground-states of the $^2A'$ and $^2A''$ manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range $298\rm \,K$ and $3000\,\rm K$ and initial vibrational states between $v=1$ and 9. The momentum-Gaussian binning approach has been employed to calculate the probability of the vibrational transitions. A comparison of the calculated state-to-state rate coefficients with the results from experimental studies and previous theoretical calculations shows the relevance of the $1\,^2A''$ potential energy surface to the title vibrational relaxation process...
May 24, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29791941/understanding-refugees-health
#2
Martin Müller, Dana Khamis, David Srivastava, Aristomenis K Exadaktylos, Carmen Andrea Pfortmueller
According to the United Nations Refugee Agency (UNHCR), 65.6 million people have been forcibly displaced worldwide. Several factors have a major influence on asylum seekers' health; so, their health profile is markedly different from that of the population in the country of asylum. The aim of this study is to review the major issues physicians need to be aware of when treating asylum seekers, with a special focus on the neurological problems of asylum seekers and refugees. The major impact factors on refugees' health are linked to experiences and exposure (1) in the country of origin, (2) in refugee camps and en route to Europe, and (3) in the process of immigration into the host country and living in European asylum centers...
April 2018: Seminars in Neurology
https://www.readbyqxmd.com/read/29790347/hydrophobic-collapse-of-ubiquitin-generates-rapid-protein-water-motions
#3
Hanna Wirtz, Sarah Schaefer, Claudius Hoberg, Korey M Reid, David M Leitner, Martina Havenith
We report time resolved measurements of the coupled protein-water modes of solvated ubiquitin during protein folding. Kinetic terahertz absorption (KITA) spectroscopy serves as a label-free technique to monitor large-scale conformational changes and folding of proteins subsequent to a sudden T-jump. Our KITA measurements reveal a significant change in the coupled ubiquitin-solvent dynamics even in the initial phase of hydrophobic collapse. Complementary equilibrium experiments and molecular simulations of ubiquitin solutions were carried out to clarify non-equilibrium contributions and reveal the molecular picture upon structural change, respectively...
May 23, 2018: Biochemistry
https://www.readbyqxmd.com/read/29786923/biodiversity-of-the-human-oral-mycobiome-in-health-and-disease
#4
H M H N Bandara, C P Panduwawala, L P Samaranayake
The organisms that colonize the human body over a lifetime are diverse, extensive and gargantuan. A fair proportion of the microbiota that constitutes this human microbiome live within our oral cavities mostly as harmonious associates causing only sporadic disease. An important core constituent of the microbiome is the mycobiome, representing various fungal genera. Up until recently, only a few species of fungi, mainly Candida species, were thought to constitute the human oral mycobiome. The reasons for this are manifold, although the uncultivable nature of many fungi in conventional laboratory media, and their complex genetic composition seem to be the major factors which eluded their detection over the years...
May 22, 2018: Oral Diseases
https://www.readbyqxmd.com/read/29784348/flow-manifold-for-chemical-h-point-standard-addition-method-implemented-to-electrochemical-analysis-based-on-the-capacitance-measurements
#5
Marcin Wieczorek, Maria Madej, Karolina Starzec, Paweł Knihnicki, Anna Telk, Jolanta Kochana, Paweł Kościelniak
The paper presents a novel analytical method for electrochemical potassium determination using gold electrodes with self-assembled thiol monolayers (SATMs) deposited on its surface. The whole analytical procedure was carried out in a dedicated flow manifold using capacitance detection mode. The terminal functional groups on the surface of the dielectric monolayer interacts selectively with the analyte, changing the thickness of the layer depending on the amount of the analyte and the applied voltage, resulting in a change in the registered dielectric capacitance...
August 15, 2018: Talanta
https://www.readbyqxmd.com/read/29782514/quantifying-lion-panthera-leo-demographic-response-following-a-three-year-moratorium-on-trophy-hunting
#6
Thandiwe Mweetwa, David Christianson, Matt Becker, Scott Creel, Elias Rosenblatt, Johnathan Merkle, Egil Dröge, Henry Mwape, Jones Masonde, Twakundine Simpamba
Factors that limit African lion populations are manifold and well-recognized, but their relative demographic effects remain poorly understood, particularly trophy hunting near protected areas. We identified and monitored 386 individual lions within and around South Luangwa National Park, Zambia, for five years (2008-2012) with trophy hunting and for three additional years (2013-2015) during a hunting moratorium. We used these data with mark-resight models to estimate the effects of hunting on lion survival, recruitment, and abundance...
2018: PloS One
https://www.readbyqxmd.com/read/29776664/rhod-localization-and-function-is-dependent-on-its-gtp-gdp-bound-state-and-unique-n-terminal-motif
#7
Magdalena Blom, Katarina Reis, Pontus Aspenström
The atypical Rho GTPase RhoD has previously been shown to have a major impact on the organization and function of the actin filament system. However, when first discovered, RhoD was found to regulate endosome trafficking and dynamics and we therefore sought to investigate this regulation in more detail. We found that exogenously expressed RhoD in human fibroblasts localized to vesicles and the plasma membrane and that the active GTP-bound conformation was required for the plasma membrane localization but not for vesicle localization...
May 16, 2018: European Journal of Cell Biology
https://www.readbyqxmd.com/read/29776076/complex-network-view-of-evolving-manifolds
#8
Diamantino C da Silva, Ginestra Bianconi, Rui A da Costa, Sergey N Dorogovtsev, José F F Mendes
We study complex networks formed by triangulations and higher-dimensional simplicial complexes representing closed evolving manifolds. In particular, for triangulations, the set of possible transformations of these networks is restricted by the condition that at each step, all the faces must be triangles. Stochastic application of these operations leads to random networks with different architectures. We perform extensive numerical simulations and explore the geometries of growing and equilibrium complex networks generated by these transformations and their local structural properties...
March 2018: Physical Review. E
https://www.readbyqxmd.com/read/29776060/barriers-to-front-propagation-in-laminar-three-dimensional-fluid-flows
#9
Minh Doan, J J Simons, Katherine Lilienthal, Tom Solomon, Kevin A Mitchell
We present experiments on one-way barriers that block reaction fronts in a fully three-dimensional (3D) fluid flow. Fluorescent Belousov-Zhabotinsky reaction fronts are imaged with laser-scanning in a laminar, overlapping vortex flow. The barriers are analyzed with a 3D extension to burning invariant manifold (BIM) theory that was previously applied to two-dimensional advection-reaction-diffusion processes. We discover tube and sheet barriers that guide the front evolution. The experimentally determined barriers are explained by BIMs calculated from a model of the flow...
March 2018: Physical Review. E
https://www.readbyqxmd.com/read/29775355/weakly-nonergodic-dynamics-in-the-gross-pitaevskii-lattice
#10
Thudiyangal Mithun, Yagmur Kati, Carlo Danieli, Sergej Flach
The microcanonical Gross-Pitaevskii (also known as the semiclassical Bose-Hubbard) lattice model dynamics is characterized by a pair of energy and norm densities. The grand canonical Gibbs distribution fails to describe a part of the density space, due to the boundedness of its kinetic energy spectrum. We define Poincaré equilibrium manifolds and compute the statistics of microcanonical excursion times off them. The tails of the distribution functions quantify the proximity of the many-body dynamics to a weakly nonergodic phase, which occurs when the average excursion time is infinite...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775354/mapping-the-complete-reaction-path-of-a-complex-photochemical-reaction
#11
Adam D Smith, Emily M Warne, Darren Bellshaw, Daniel A Horke, Maria Tudorovskya, Emma Springate, Alfred J H Jones, Cephise Cacho, Richard T Chapman, Adam Kirrander, Russell S Minns
We probe the dynamics of dissociating CS_{2} molecules across the entire reaction pathway upon excitation. Photoelectron spectroscopy measurements using laboratory-generated femtosecond extreme ultraviolet pulses monitor the competing dissociation, internal conversion, and intersystem crossing dynamics. Dissociation occurs either in the initially excited singlet manifold or, via intersystem crossing, in the triplet manifold. Both product channels are monitored and show that, despite being more rapid, the singlet dissociation is the minor product and that triplet state products dominate the final yield...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29772850/a-framework-of-covariance-projection-on-constraint-manifold-for-data-fusion
#12
Muhammad Abu Bakr, Sukhan Lee
A general framework of data fusion is presented based on projecting the probability distribution of true states and measurements around the predicted states and actual measurements onto the constraint manifold. The constraint manifold represents the constraints to be satisfied among true states and measurements, which is defined in the extended space with all the redundant sources of data such as state predictions and measurements considered as independent variables. By the general framework, we mean that it is able to fuse any correlated data sources while directly incorporating constraints and identifying inconsistent data without any prior information...
May 17, 2018: Sensors
https://www.readbyqxmd.com/read/29764148/two-dimensional-fano-lineshapes-excited-state-absorption-contributions
#13
Daniel Finkelstein-Shapiro, Tõnu Pullerits, Thorsten Hansen
Fano interferences in nanostructures are influenced by dissipation effects as well as many-body interactions. Two-dimensional coherent spectroscopies have just begun to be applied to these systems where the spectroscopic signatures of a discrete-continuum structure are not known. In this article, we calculate the excited-state absorption contribution for different models of higher lying excited states. We find that the characteristic asymmetry of one-dimensional spectroscopies is recovered from the many-body contributions and that the higher lying excited manifolds have distorted lineshapes that are not anticipated from discrete-level Hamiltonians...
May 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29759221/simultaneous-determination-of-total-dissolved-nitrogen-and-total-dissolved-phosphorus-in-natural-waters-with-an-on-line-uv-and-thermal-digestion
#14
Kunning Lin, Junxian Pei, Peicong Li, Jian Ma, Quanlong Li, Dongxing Yuan
A flow injection method combined with an on-line UV and thermal digestion for simultaneous determination of total dissolved nitrogen (TDN) and total dissolved phosphorus (TDP) in natural waters was established in this study. A novel flow manifold made the proposed system compact and automatic. The conversion rates of various nitrogen and phosphorus compounds to their nitrate and phosphate forms with different digestion models and different concentrations were well investigated using the flow injection technique...
August 1, 2018: Talanta
https://www.readbyqxmd.com/read/29758746/decrease-of-fisher-information-and-the-information-geometry-of-evolution-equations-for-quantum-mechanical-probability-amplitudes
#15
Carlo Cafaro, Paul M Alsing
The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantum mechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays...
April 2018: Physical Review. E
https://www.readbyqxmd.com/read/29758605/origin-of-chaos-near-three-dimensional-quantum-vortices-a-general-bohmian-theory
#16
Athanasios C Tzemos, Christos Efthymiopoulos, George Contopoulos
We provide a general theory for the structure of the quantum flow near three-dimensional (3D) nodal lines, i.e., one-dimensional loci where the 3D wave function becomes equal to zero. In suitably defined coordinates (comoving with the nodal line) the generic structure of the flow implies the formation of 3D quantum vortices. We show that such vortices are accompanied by nearby invariant lines of the comoving quantum flow, called X lines, which are normally hyperbolic. Furthermore, the stable and unstable manifolds of the X lines produce chaotic scatterings of nearby quantum (Bohmian) trajectories, thus inducing an intricate form of the quantum current in the neighborhood of each 3D quantum vortex...
April 2018: Physical Review. E
https://www.readbyqxmd.com/read/29756894/fermiology-and-superconductivity-of-topological-surface-states-in-pdte_-2
#17
O J Clark, M J Neat, K Okawa, L Bawden, I Marković, F Mazzola, J Feng, V Sunko, J M Riley, W Meevasana, J Fujii, I Vobornik, T K Kim, M Hoesch, T Sasagawa, P Wahl, M S Bahramy, P D C King
We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe_{2} by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe_{2} with its sister compound PtSe_{2}, we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p-orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures...
April 13, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29754192/gastrointestinal-disorders-associated-with-primary-immunodeficiency-diseases
#18
REVIEW
Stella Hartono, Michelina Rosa Ippoliti, Maria Mastroianni, Ricardo Torres, Nicholas L Rider
There are now 354 inborn errors of immunity (primary immunodeficiency diseases (PIDDs)) with 344 distinct molecular etiologies reported according to the International Union of Immunological Sciences (IUIS) (Clin Gastroenterol Hepatol 11: p. 1050-63, 2013, Semin Gastrointest Dis 8: p. 22-32, 1997, J Clin Immunol 38: p. 96-128, 2018). Using the IUIS document as a reference and cross-checking PubMed ( www.ncbi.nlm.nih.pubmed.gov ), we found that approximately one third of the 354 diseases of impaired immunity have a gastrointestinal component [J Clin Immunol 38: p...
May 13, 2018: Clinical Reviews in Allergy & Immunology
https://www.readbyqxmd.com/read/29751000/2-arachidonoylglycerol-a-signaling-lipid-with-manifold-actions-in-the-brain
#19
REVIEW
Marc P Baggelaar, Mauro Maccarrone, Mario van der Stelt
2-Arachidonoylglycerol (2-AG) is a signaling lipid in the central nervous system that is a key regulator of neurotransmitter release. 2-AG is an endocannabinoid that activates the cannabinoid CB1 receptor. It is involved in a wide array of (patho)physiological functions, such as emotion, cognition, energy balance, pain sensation and neuroinflammation. In this review, we describe the biosynthetic and metabolic pathways of 2-AG and how chemical and genetic perturbation of these pathways has led to insight in the biological role of this signaling lipid...
May 8, 2018: Progress in Lipid Research
https://www.readbyqxmd.com/read/29748281/asymmetric-nucleophilic-fluorination-under-hydrogen-bonding-phase-transfer-catalysis
#20
Gabriele Pupo, Francesco Ibba, David M H Ascough, Anna Chiara Vicini, Paolo Ricci, Kirsten E Christensen, Lukas Pfeifer, John Richard Morphy, John M Brown, Robert S Paton, Véronique Gouverneur
Common anionic nucleophiles such as those derived from inorganic salts have not been used for enantioselective catalysis because of their insolubility. Here, we report that merging hydrogen bonding and phase-transfer catalysis provides an effective mode of activation for nucleophiles that are insoluble in organic solvents. This catalytic manifold relies on hydrogen bonding complexation to render nucleophiles soluble and reactive, while simultaneously inducing asymmetry in the ensuing transformation. We demonstrate the concept using a chiral bis-urea catalyst to form a tridentate hydrogen bonding complex with fluoride from its cesium salt, thereby enabling highly efficient enantioselective ring opening of episulfonium ion...
May 11, 2018: Science
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