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Rosana Gelpi, David Paredes, Camino Rodríguez-Villar, Rebeca Roque, Angel Ruiz, Ramon Adalia, Luis Peri-Cusí, Manel Sole, Federico Oppenheimer, Fritz Diekmann
Background: The criteria for kidney suitability in uncontrolled donors after circulatory death (uDCD) procured after regional normothermic perfusion are based on macroscopic appearance and renal haemodynamic values with final renal resistance (FRR). However, these criteria have not been analysed to predict the future graft function. This study presents a model to predict the outcome in uDCD kidneys and define the predictive FRR value. Methods: All uDCD kidney transplants performed in our hospital from 2004 to 2016 were included...
August 6, 2018: Nephrology, Dialysis, Transplantation
Elizabeth J Levey, Lance D Laird, Anne E Becker, Benjamin L Harris, G Gondah Lekpeh, Claire E Oppenheim, David C Henderson, Christina P C Borba
Between 1989 and 2003, Liberia experienced a brutal civil war characterized by ethnic killings, sexual violence and the use of child soldiers. Five years after the war ended, half the population of Liberia was under 18 years old. Understanding the needs of these youth is thus essential to the recovery of the nation. This study focuses on the narratives of two female adolescents, selected from 75 in-depth individual interviews with post-conflict Liberian youth conducted in 2012. A narrative analysis approach was employed to examine each interview for multiple layers of meaning...
August 3, 2018: Culture, Medicine and Psychiatry
Kyle J Covert, Krisztina Voronova, Krisztián G Torma, Andras Bodi, Judit Zádor, Bálint Sztáray
The dissociative photoionization processes of methyl hydroperoxide (CH3OOH) have been studied by imaging Photoelectron Photoion Coincidence (iPEPICO) spectroscopy experiments as well as quantum-chemical and statistical rate calculations. Energy selected CH3OOH+ ions dissociate into CH2OOH+, HCO+, CH3+, and H3O+ ions in the 11.4-14.0 eV photon energy range. The lowest-energy dissociation channel is the formation of the cation of the smallest "QOOH" radical, CH2OOH+. An extended RRKM model fitted to the experimental data yields a 0 K appearance energy of 11...
August 3, 2018: Physical Chemistry Chemical Physics: PCCP
Michael Filatov, Seung Kyu Min, Kwang S Kim
In this work, a direct mixed quantum-classical dynamics approach is presented, which combines two new computational methodologies. The nuclear dynamics is solved by the ``decoherence-induced surface hopping based on the exact factorization'' (DISH-XF) method, which is derived from the exact factorization of the electronic-nuclear wavefunction and correctly describes quantum decoherence phenomena. The ``state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham'' (SI-SA-REKS, or SSR, for brevity) electronic structure method is based on ``ensemble density functional theory'' (eDFT) and provides correct description of real crossings between the ground and excited Born-Oppenheimer electronic states...
July 27, 2018: Journal of Chemical Theory and Computation
Martín A Mosquera, Mark A Ratner, George C Schatz
This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molecule into subsystems, our theory uses an auxiliary global Hamiltonian that is defined as the sum of subsystem Hamiltonians, plus the spatial integral of a second-quantized local operator that allows the electrons to be transferred between subsystems. This electron transfer operator depends on a local potential that can be determined using density functional approximations and/or other techniques such as machine learning...
July 21, 2018: Journal of Chemical Physics
Natasha Gous, Jeff Takle, Aaron Oppenheimer, Alan Schooley
In pursuit of the 90-90-90 goals, emphasis has been placed on accelerating centralized-laboratory HIV viral load testing of a population that is largely rural and decentralized. Successful outcome requires effective specimen transport, laboratory testing, and results delivery. This paper focuses on the methods currently employed for results delivery. New innovations in this area are yielding mixed results; we analyze different approaches and estimate the impact of each on achieving the third '90.' Areas covered: Strategies employing electronic or mobile health platforms, such as online portals, SMS, and SMS printers are showing potential to deliver results in significantly improved turnaround times but are not without challenges...
July 30, 2018: Expert Review of Molecular Diagnostics
Götz Bucher, Mukul Lal, Anup Rana, Michael Schmittel
The photochemistry of two Barton esters, one derived from a dioxolane carboxylic acid and the other from pivalic acid, was investigated by product analysis and nanosecond laser flash photolysis (LFP). As expected, photolysis of the pivalate ester resulted in formation of the pyridine-2-thiyl and the t-butyl radical. Photolysis of the Barton ester of 2,2-dimethyl-1,3-dioxolane-4-carboxylic acid, on the other hand, revealed a complex multi-step fragmentation. In addition to the pyridine-2-thiyl and dioxolanyl radical, we gained evidence for the formation of the vinyloxy radical, CH2[double bond, length as m-dash]CHO˙...
August 1, 2018: Physical Chemistry Chemical Physics: PCCP
Miguel Reina, Ana Martinez, Claudia Cammarano, Cathérine Leroi, Vasile Hulea, Tzonka Mineva
Methyl mercaptan-a harmful impurity in natural gas-may be selectively converted into H2 S and hydrocarbons [methyl mercaptan to hydrocarbon (M2TH) process], using zeolite catalysts. When M2TH is compared with the well-known MTH (methanol to hydrocarbons) process, significant differences emerge, essentially regarding the formation and distribution of products. Density functional theory (DFT) and Born-Oppenheimer molecular dynamics (BOMD) were employed to reveal possible origins for the experimentally observed differences...
August 31, 2017: ACS Omega
August Generoso, Christine Muglia-Chopra, John Oppenheimer
PURPOSE OF REVIEW: The profile of biologic therapies for asthma is growing rapidly. We discuss how to match the proper pediatric patient with the most effective therapy. RECENT FINDINGS: Currently available biologic therapies are most effective in patients with T2 high asthma. Newer drugs are currently being studied which target TSLP and interleukin 33. These newer drugs may provide options for asthmatics who do not respond to the current anti-IgE, anti-IL5, and anti-IL4/13 therapies...
July 10, 2018: Current Allergy and Asthma Reports
Caroline W Oppenheimer, Lindsey B Stone, Benjamin L Hankin
Family factors are associated with suicidal behavior in youth, but little is known about how the joint influence of multiple family factors prospectively predicts onsets of suicidal ideation (SI) in adolescence, a developmental period characterized by increases in SI and risk for suicide. This study investigated whether parent history of SI interacted with either positive or negative parent-child relationship quality to longitudinally predict time to SI onsets during the transition into and across adolescence...
June 27, 2018: Journal of Psychiatric Research
Myriam Edjlali, Alexis Guédon, Wagih Ben Hassen, Grégoire Boulouis, Joseph Benzakoun, Christine Rodriguez-Régent, Denis Trystram, François Nataf, Jean-Francois Meder, Patrick Turski, Catherine Oppenheim, Olivier Naggara
Purpose To identify wall enhancement patterns on vessel wall MRI that discriminate between stable and unstable unruptured intracranial aneurysm (UIA). Materials and Methods Patients were included from November 2012 through January 2016. Vessel wall MR images were acquired at 3 T in patients with stable (incidental and nonchanging over 6 months) or unstable (symptomatic or changing over 6 months) UIA. Each aneurysm was evaluated by using a four-grade classification of enhancement: 0, none; 1, focal; 2, thin circumferential; and 3, thick (>1 mm) circumferential...
July 3, 2018: Radiology
Eric Collet, Cammarata Marco
Directing the functionality of molecules, materials and biophysical systems is challenging both from fundamental and applied standpoints. For example, understanding the elementary processes responsible for light-induced transformations require watching electronic and structural reorganizations on their intrinsic timescales. The X-ray free electron lasers (X-FEL) represent a new generation of incredibly short and ultra-bright X-ray source, which open new possibilities for developing the multidisciplinary field of ultrafast science...
July 3, 2018: Chemistry: a European Journal
Adam Payne, Guillermo Avendaño-Franco, Eric Bousquet, Aldo H Romero
In most noncollinear crystal magnets, the number of metastable states is quite large and any calculation that tries to predict the ground state can fall into one of the possible metastable phases. In this work, we generalize the population based meta-heuristic firefly algorithm to the problem of the noncollinear magnetic phase ground state prediction within density functional theory (DFT). We extend the different steps in the firefly algorithm to this specific problem by using polarized constrained DFT calculations, whereby using Lagrange multipliers the directions of the atom magnetic moments remain fixed...
July 17, 2018: Journal of Chemical Theory and Computation
Manoj Kumar, Jie Zhong, Xiao Cheng Zeng, Joseph S Francisco
In the theoretical calculations reported here, we show that the hydration of the Criegee intermediate within the sub-nanospace of fullerene cages occurs differently in different fullerenes, thereby providing evidence for the size-dependent reactivity inside these exotic carbon cages. Upon C70 or C84 encapsulation, the Criegee hydration occurs instantaneously without any activation barrier, whereas inside the C120 cage, the hydration involves a small barrier of 4.4 kcal/mol. Our Born-Oppenheimer molecular dynamics simulations suggest that the Criegee intermediate and the product of its hydration, α-hydroxy methyl hydroperoxide, remain dynamically stable over 20 ps time scale at the 300 K, implying that fullerene cages provide a robust framework for reactivity...
June 28, 2018: Journal of Chemical Physics
Simon P Neville, Majed Chergui, Albert Stolow, Michael S Schuurman
Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the complex nonadiabatically coupled structural and electronic dynamics of photoexcited molecules. These non-Born-Oppenheimer effects are governed by general electronic degeneracies termed conical intersections, which play a key role, analogous to that of a transition state, in the electronic-nuclear dynamics of excited molecules. Using high-level ab initio quantum dynamics simulations, we studied time-resolved x-ray absorption (TRXAS) and photoelectron spectroscopy (TRXPS) of the prototypical unsaturated organic chromophore, ethylene, following excitation to its S_{2}(ππ^{*}) state...
June 15, 2018: Physical Review Letters
Georgios Gkotsis, Jonathan James Stanley Rickard, Anju Brooker, Serafim Bakalis, Liam M Grover, Pola Goldberg Oppenheimer
Retention of hydrophobic active agents on human skin following the use of skin-care formulations is an important indication of the performance of the deposited product. We have developed a novel system which replicates the interaction between human skin and a cosmetic emulsion to systematically establish and characterize the key parameters driving the retention process at the interface. This included a comprehensive study of the skin's biology and physical properties which influenced the process, the fabrication of advanced, improved skin biomimics, the formulation of a cosmetic model-system emulsion, comprising a hydrophobic active agent i...
June 2018: Journal of the Royal Society, Interface
Romain Bourcier, Imad Derraz, Béatrice Delasalle, Marine Beaumont, Sebastien Soize, Laurence Legrand, Hubert Desal, Serge Bracard, Olivier Naggara, Catherine Oppenheim
PURPOSE: The susceptibility vessel sign (SVS) has been described on gradient echo (GRE) magnetic resonance imaging (MRI) in acute ischemic stroke patients by large vessel occlusion. The presence of SVS (SVS+) was associated with treatment outcome and stroke etiology with conflicting results. Based on multicenter data from the THRombectomie des Artères CErebrales (THRACE) study, we aimed to determine if the association between SVS and cardioembolic etiology (CE) was independent of GRE sequence parameters...
June 12, 2018: Clinical Neuroradiology
Samuel Shatkin, Michael Shatkin, Katherine Smith, Leah E Beland, Adam J Oppenheimer
Rhinophyma is the final stage in the evolution of acne rosacea, a common vasoactive dermatosis. Individuals with rhinophyma present with a typical, disfiguring nasal appearance consisting of bulbous enlargement, erythema, and telangiectasia with a sebaceous, oily skin surface. This classic appearance permits a facile diagnosis but may also lead the physician to overlook a coexistent malignancy. We report the occurrence of a diffuse large B-cell lymphoma (DLBCL) arising synchronously with a marked rhinophyma...
April 25, 2018: Curēus
Ádám Ganyecz, Mihály Kállay, József Csontos
Reliable heats of formation are reported for numerous fluorinated and chlorinated methane and ethane derivatives by means of an accurate thermochemical protocol, which involves explicitly correlated coupled-cluster calculations augmented with anharmonic, scalar relativistic, and diagonal Born-Oppenheimer corrections. The theoretical results, along with additional experimental data, are further enhanced with the help of the thermochemical network approach. For 28 species, out of 50, this study presents the best estimates, and discrepancies with previous reports are also highlighted...
July 19, 2018: Journal of Physical Chemistry. A
Wenjie Dou, Joseph E Subotnik
Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in motion experience a drag in the presence of a manifold of electronic states. The notion of electronic friction has a long history and has been (re-)discovered in the context of a wide variety of different chemical and physical systems including, but not limited to, surface scattering events, surface reactions or chemisorption, electrochemistry, and conduction through molecular-(or nano-) junctions. Over the years, quite a few different forms of electronic friction have been offered in the literature...
June 21, 2018: Journal of Chemical Physics
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