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Claire E Oppenheim, Kathleen Axelrod, Jeremiah Menyongai, Bernadette Chukwuezi, Alison Tam, David C Henderson, Christina P C Borba
Community-based participatory research methodology is driven by community interests and rooted in community involvement throughout the research process. This article describes the use of community-based participatory research methodology in the HEAAL project (Health and Mental Health Education and Awareness for Africans in Lowell), a research collaboration between Christ Jubilee International Ministries-a nondenominational Christian church in Lowell, Massachusetts, that serves an African immigrant and refugee congregation-and the Massachusetts General Hospital Department of Psychiatry...
January 2019: Journal of Public Health Management and Practice: JPHMP
Alexandre Roux, Myriam Edjlali, Sayuri Porelli, Arnault Tauziede-Espariat, Marc Zanello, Edouard Dezamis, Gilles Zah-Bi, Marc Sanson, Stéphanie Puget, Laurent Capelle, Pascale Varlet, Catherine Oppenheim, Johan Pallud
OBJECTIVE: To determine the prevalence of developmental venous anomaly in adult patients with diffuse glioma. METHODS: We performed a retrospective cohort study (2010-2016) of consecutive adult patients harboring a supratentorial diffuse glioma in 2 centers: Sainte-Anne Hospital (experimental and control sets) and Pitié-Salpêtrière Hospital (external validation set). We included 219 patients with diffuse glioma (experimental set), 252 patients with brain metastasis (control set), and 200 patients with diffuse glioma (validation set)...
November 30, 2018: Neurology
Yoshi-Ichi Suzuki
This work investigated the circular dichroic effect on the photoionization integral cross section of molecules in conjunction with irreducible tensor theory and effective operator formalism. The results show that the dichroic effect can be non-zero for complex orbitals, but becomes zero for all real orbitals due to time-reversal symmetry, within the electric dipole and Born-Oppenheimer approximations. Calculations were performed for carbon monoxide, boric acid, and fullerene, and implications of the first-order coefficient for the spin polarization of photoelectrons and the molecular axis orientation of photoions are discussed herein...
November 28, 2018: Journal of Chemical Physics
Raison Dsouza, Xinxin Cheng, Zheng Li, R J Dwayne Miller, Michal Andrzej Kochman
Motivated by recent progress in the application of time-resolved photoelectron spectroscopy (TRPES) to molecular Rydberg states, we report herein a detailed assessment of the performance of the second-order algebraic diagrammatic construction (ADC(2)) method in the simulation of their TRPES spectra. As the test case, we employ the tertiary aliphatic amine N -methylmorpholine (NMM), which is notable for the fact that the signal of its 3s state exhibits long-lived oscillations along the electron binding energy axis...
November 27, 2018: Journal of Physical Chemistry. A
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The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the 4 <mml:math xmlns:mml=""> <mml:msubsup> <mml:mtext>He</mml:mtext> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> <mml:mrow> <mml:mo>+</mml:mo> </mml:mrow> </mml:msubsup> </mml:math> molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general coordinate-transformation formalism...
November 21, 2018: Journal of Chemical Physics
John T Kelly, Thomas L Ellington, Thomas More Sexton, Ryan C Fortenberry, Gregory S Tschumper, Knut R Asmis
The vibrational spectra of the azide-water complex, N3 - (H2 O), and its fully deuterated isotopologue are studied using infrared photodissociation (IRPD) spectroscopy (800-3800 cm-1 ) and high-level ab initio computations. The IRPD spectrum of the H2 -tagged complex exhibits four fundamental transitions at 3705, 3084, 2003, and 1660 cm-1 , which are assigned to the free OH stretching, the hydrogen-bonded O-H stretching, the antisymmetric N3 stretching, and the water bending mode, respectively. The IRPD spectrum is consistent with a planar, singly hydrogen-bonded structure according to an MP2 and CCSD(T) anharmonic analysis via generalized second-order vibrational perturbation theory...
November 21, 2018: Journal of Chemical Physics
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General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general curvilinear coordinate systems commonly used in rovibrational computations. The kinetic-energy or so-called "mass-correction" tensor elements are computed with the stochastic variational method and floating explicitly correlated Gaussian functions for the <mml:math xmlns:mml="http://www...
November 21, 2018: Journal of Chemical Physics
John J Oppenheimer, Vivian Hernandez-Trujillio, Stanley M Fineman
No abstract text is available yet for this article.
November 19, 2018: Annals of Allergy, Asthma & Immunology
R Bourcier, I Derraz, S Bracard, C Oppenheim, O Naggara
In a prospective study among patients in the THRombectomie des Artères Cerebrales trial, we analyzed the diagnostic accuracy of 2 imaging biomarkers, the 2-layered susceptibility vessel sign and a high overestimation ratio, obtained on pretreatment brain T2* sequences, to identify cardioembolic stroke etiology (107/260 patients). In combination, these 2 biomarkers, on 1.5T or 3T systems (159 and 101 patients, respectively), demonstrated high specificity (0.77 at 1.5T and 1 at 3T) and their simultaneous presence is highly associated with cardioembolism...
November 15, 2018: AJNR. American Journal of Neuroradiology
Andrea Muolo, Edit Mátyus, Markus Reiher
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian functions, which are, in general, not eigenfunctions of the total angular momentum and parity operators. The increased computational cost of numerically projecting the basis functions onto the irreducible representations of the three dimensional rotation-inversion group is the price to pay for the increased flexibility of the basis functions...
November 14, 2018: Journal of Chemical Physics
Antoine Marion, Hatice Gokcan, Gerald Monard
Semi-empirical quantum methods from the neglect of differential diatomic overlap (NDDO) family such as MNDO, AM1, or PM3 are fast albeit approximate quantum methods. By combining them with linear scaling methods like the divide & conquer (D&C) method, it is possible to quickly evaluate the energy of systems containing hundreds to thousands of atoms. We here present our implementation in the Amber biomolecular package of a SEBOMD module that provides a way to run semi-empirical Born-Oppenheimer molecular dynamics...
November 27, 2018: Journal of Chemical Information and Modeling
Cosimo Posth, Nathan Nakatsuka, Iosif Lazaridis, Pontus Skoglund, Swapan Mallick, Thiseas C Lamnidis, Nadin Rohland, Kathrin Nägele, Nicole Adamski, Emilie Bertolini, Nasreen Broomandkhoshbacht, Alan Cooper, Brendan J Culleton, Tiago Ferraz, Matthew Ferry, Anja Furtwängler, Wolfgang Haak, Kelly Harkins, Thomas K Harper, Tábita Hünemeier, Ann Marie Lawson, Bastien Llamas, Megan Michel, Elizabeth Nelson, Jonas Oppenheimer, Nick Patterson, Stephan Schiffels, Jakob Sedig, Kristin Stewardson, Sahra Talamo, Chuan-Chao Wang, Jean-Jacques Hublin, Mark Hubbe, Katerina Harvati, Amalia Nuevo Delaunay, Judith Beier, Michael Francken, Peter Kaulicke, Hugo Reyes-Centeno, Kurt Rademaker, Willa R Trask, Mark Robinson, Said M Gutierrez, Keith M Prufer, Domingo C Salazar-García, Eliane N Chim, Lisiane Müller Plumm Gomes, Marcony L Alves, Andersen Liryo, Mariana Inglez, Rodrigo E Oliveira, Danilo V Bernardo, Alberto Barioni, Veronica Wesolowski, Nahuel A Scheifler, Mario A Rivera, Claudia R Plens, Pablo G Messineo, Levy Figuti, Daniel Corach, Clara Scabuzzo, Sabine Eggers, Paulo DeBlasis, Markus Reindel, César Méndez, Gustavo Politis, Elsa Tomasto-Cagigao, Douglas J Kennett, André Strauss, Lars Fehren-Schmitz, Johannes Krause, David Reich
We report genome-wide ancient DNA from 49 individuals forming four parallel time transects in Belize, Brazil, the Central Andes, and the Southern Cone, each dating to at least ∼9,000 years ago. The common ancestral population radiated rapidly from just one of the two early branches that contributed to Native Americans today. We document two previously unappreciated streams of gene flow between North and South America. One affected the Central Andes by ∼4,200 years ago, while the other explains an affinity between the oldest North American genome associated with the Clovis culture and the oldest Central and South Americans from Chile, Brazil, and Belize...
November 15, 2018: Cell
Alejandro Ramírez-Solís, Caroline O Bartulovich, Tesia V Chciuk, Jorge Hernández-Cobos, Humberto Saint-Martin, Laurent Maron, William R Anderson, Anna M Li, Robert A Flowers
The addition of water to samarium(II) has been demonstrated to have a significant impact on the reduction of organic substrates, with the majority of research dedicated to the most widely used reagent, samarium diiodide (SmI2 ). The work presented herein focuses on the reducing capabilities of samarium dibromide (SmBr2 ) and demonstrates how the modest change in halide ligand results in observable mechanistic differences between the SmBr2 -water and the SmI2 -water systems that have considerable implications in terms of reactivity between the two reagents...
November 26, 2018: Journal of the American Chemical Society
James D Crall, Callin M Switzer, Robert L Oppenheimer, Ashlee N Ford Versypt, Biswadip Dey, Andrea Brown, Mackay Eyster, Claire Guérin, Naomi E Pierce, Stacey A Combes, Benjamin L de Bivort
Neonicotinoid pesticides can negatively affect bee colonies, but the behavioral mechanisms by which these compounds impair colony growth remain unclear. Here, we investigate imidacloprid's effects on bumblebee worker behavior within the nest, using an automated, robotic platform for continuous, multicolony monitoring of uniquely identified workers. We find that exposure to field-realistic levels of imidacloprid impairs nursing and alters social and spatial dynamics within nests, but that these effects vary substantially with time of day...
November 9, 2018: Science
Julia Birchenall, Maxime Térémetz, Pauline Roca, Jean-Charles Lamy, Catherine Oppenheim, Marc A Maier, Jean-Louis Mas, Catherine Lamy, Jean-Claude Baron, Påvel G Lindberg
OBJECTIVES: In this longitudinal pilot study, we investigated how manual dexterity recovery was related to corticospinal tract (CST) injury and excitability, in six patients undergoing conventional rehabilitation. METHODS: Key components of manual dexterity, namely finger force control, finger tapping rate and independence of finger movements, were quantified. Structural MRI was obtained to calculate CST lesion load. CST excitability was assessed by measuring rest motor threshold (RMT) and the amplitude of motor evoked potentials (MEPs) using transcranial magnetic stimulation (TMS)...
October 31, 2018: Neurophysiologie Clinique, Clinical Neurophysiology
David Lang, Chitra Dinakar, John J Oppenheimer, Vivian Hernandez-Trujillio
No abstract text is available yet for this article.
November 2018: Annals of Allergy, Asthma & Immunology
Xuetao Shi, H Bernhard Schlegel
For a single, intense 7 μm linearly polarized laser pulse, we found that the branching ratio for the fragmentation of ClCHO+ → Cl + HCO+ , H + ClCO+ , HCl+ +CO depended strongly on the orientation of the molecule (J. Phys. Chem. Lett. 2012, 3 2541). The present study explores the possibility of controlling the branching ratio for fragmentation by using two independent pulses with different frequencies, alignment and delay. Born-Oppenheimer molecular dynamics simulations in the laser field were carried out with the B3LYP/6-311G(d,p) level of theory using combinations of 3...
October 14, 2018: Journal of Computational Chemistry
Nayara D Coutinho, Flavio O Sanches-Neto, Valter H Carvalho-Silva, Heibbe C B de Oliveira, Luiz A Ribeiro, Vincenzo Aquilanti
The OH + HCl → H2 O + Cl reaction is one of the most studied four-body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work on the OH + HBr and OH + HI reactions, which manifest an anti-Arrhenius behavior that was explained by stereodynamic and roaming effects, we extend the strategy to understand the transition to the sub-Arrhenius behavior occurring for the HCl case. As previously, we perform first-principles on-the-fly Born-Oppenheimer molecular dynamics calculations, thermalized at four temperatures (50, 200, 350, and 500 K), but this time we also apply a high-level transition-state-theory, modified to account for tunneling conditions...
November 15, 2018: Journal of Computational Chemistry
Manuel Utecht, Tina Gaebel, Tillmann Klamroth
We use clusters for the modeling of local ion resonances caused by low energy charge carriers in STM-induced desorption of benzene derivates from Si(111)-7 × 7. We perform Born-Oppenheimer molecular dynamics for the charged systems assuming vertical transitions to the charged states at zero temperature, to rationalize the low temperature activation energies, which are found in experiment for chlorobenzene. Our calculations suggest very similar low temperature activation energies for toluene and benzene. For the cationic resonance transitions to physisorption are found even at 0 K, while the anion remains chemisorbed during the propagations...
November 15, 2018: Journal of Computational Chemistry
F D Halstead, A Ravi, N Thomson, M Nuur, K Hughes, M Brailey, B A Oppenheim
BACKGROUND: Estimates of the prevalence of asymptomatically carried Clostridium difficile in elderly patients in long-term care range from 0% to 51%. Asymptomatic carriage is possibly a risk factor for the development of infection, and there is ongoing debate surrounding the role of asymptomatic carriage in transmission. AIM: To investigate the prevalence of asymptomatic carriage amongst patients residing in intermediate care (bedded) facilities (ICBFs), and to investigate whether asymptomatically carried C...
October 22, 2018: Journal of Hospital Infection
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