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https://www.readbyqxmd.com/read/28646401/a-standardized-set-of-3-d-objects-for-virtual-reality-research-and-applications
#1
David Peeters
The use of immersive virtual reality as a research tool is rapidly increasing in numerous scientific disciplines. By combining ecological validity with strict experimental control, immersive virtual reality provides the potential to develop and test scientific theories in rich environments that closely resemble everyday settings. This article introduces the first standardized database of colored three-dimensional (3-D) objects that can be used in virtual reality and augmented reality research and applications...
June 23, 2017: Behavior Research Methods
https://www.readbyqxmd.com/read/28644661/soft-photon-and-graviton-theorems-in-effective-field-theory
#2
Henriette Elvang, Callum R T Jones, Stephen G Naculich
Extensions of the photon and graviton soft theorems are derived in 4D local effective field theories with massless particles of arbitrary spin. We prove that effective operators can result in new terms in the soft theorems at subleading order for photons and subsubleading order for gravitons. The new soft terms are unique, and we provide a complete classification of all local operators responsible for such modifications. We show that no local operators can modify the subleading soft graviton theorem. The soft limits are taken in a manifestly on-locus manner using a complex double deformation of the external momenta...
June 9, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28644375/gaden-a-3d-gas-dispersion-simulator-for-mobile-robot-olfaction-in-realistic-environments
#3
Javier Monroy, Victor Hernandez-Bennets, Han Fan, Achim Lilienthal, Javier Gonzalez-Jimenez
This work presents a simulation framework developed under the widely used Robot Operating System (ROS) to enable the validation of robotics systems and gas sensing algorithms under realistic environments. The framework is rooted in the principles of computational fluid dynamics and filament dispersion theory, modeling wind flow and gas dispersion in 3D real-world scenarios (i.e., accounting for walls, furniture, etc.). Moreover, it integrates the simulation of different environmental sensors, such as metal oxide gas sensors, photo ionization detectors, or anemometers...
June 23, 2017: Sensors
https://www.readbyqxmd.com/read/28644017/spectrally-undiscerned-isomers-might-lead-to-erroneous-determination-of-water-exchange-rates-of-paracest-eu-iii-agents
#4
Nevenka Cakić, Ben Tickner, Moritz Zaiss, David Esteban-Gómez, Carlos Platas-Iglesias, Goran Angelovski
We report a detailed study of the solution structure and water exchange rate of a Eu(III) complex with the cyclen-based ligand L(1), containing (S)-2-(2-acetamido)-3-(4-(trifluoromethyl)phenyl)propanoate pendant arms at positions 1 and 7 of the cyclen ring and acetylglycinate pendants at positions 4 and 10. The EuL(1) complex was characterized by a combination of NMR and luminescence spectroscopy and density functional theory (DFT) calculations. The chemical exchange saturation transfer (CEST) spectra obtained at different temperatures and saturation powers present a CEST signal attributed to the coordinated water molecule...
June 23, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28642944/magnetic-circular-dichroism-of-ucl6-in-the-ligand-to-metal-charge-transfer-spectral-region
#5
Frédéric Gendron, Valerie E Fleischauer, Thomas J Duignan, Brian L Scott, Matthias W Löble, Samantha K Cary, Stosh A Kozimor, Hélène Bolvin, Michael L Neidig, Jochen Autschbach
We present a combined ab initio theoretical and experimental study of the magnetic circular dichroism (MCD) spectrum of the octahedral UCl6(-) complex ion in the UV-Vis spectral region. The ground state is an orbitally non-degenerate doublet E5/2u and the MCD is a -term spectrum caused by spin-orbit coupling. Calculations of the electronic spectrum at various levels of theory indicate that differential dynamic electron correlation has a strong influence on the energies of the dipole-allowed transitions and the envelope of the MCD spectrum...
June 23, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28642431/quantum-and-isotope-effects-in-lithium-metal
#6
Graeme J Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai, Shanti Deemyad
The crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a complicated ground-state crystal structure. Using synchrotron x-ray diffraction in diamond anvil cells and multiscale simulations with density functional theory and molecular dynamics, we show that the previously accepted martensitic ground state is metastable. The actual ground state is face-centered cubic (fcc)...
June 23, 2017: Science
https://www.readbyqxmd.com/read/28641436/doping-as-a-means-to-probe-the-potential-dependence-of-dopamine-adsorption-on-carbon-based-surfaces-a-first-principles-study
#7
Anja Aarva, Tomi Laurila, Miguel A Caro
In this work, we study the adsorption characteristics of dopamine (DA), ascorbic acid (AA), and dopaminequinone (DAox) on carbonaceous electrodes. Our goal is to obtain a better understanding of the adsorption behavior of these analytes in order to promote the development of new carbon-based electrode materials for sensitive and selective detection of dopamine in vivo. Here we employ density functional theory-based simulations to reach a level of detail that cannot be achieved experimentally. To get a broader understanding of carbonaceous surfaces with different morphological characteristics, we compare three materials: graphene, diamond, and amorphous carbon (a-C)...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641431/second-order-m%C3%A3-ller-plesset-and-coupled-cluster-singles-and-doubles-methods-with-complex-basis-functions-for-resonances-in-electron-molecule-scattering
#8
Alec F White, Evgeny Epifanovsky, C William McCurdy, Martin Head-Gordon
The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N2(-), CO(-), CO2(-), and CH2O(-). Analytic continuation of complex
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641418/measuring-the-carrier-dynamics-of-photocatalyst-micrograins-using-the-christiansen-effect
#9
Gangbei Zhu, Wei Lu, Jiangrui Zhu, Yunliang Li, Liwei Guo, Yuxiang Weng
The optical measurement of photocatalyst materials is subject to Mie scattering when the particle size is comparable to the wavelength of the probe light. A novel approach was developed to deal with this scattering problem in the transient spectroscopy of photocatalyst micrograins using the Christiansen effect because the probe light in the vicinity of the Christiansen frequency can be transmitted. Scattering theory was used to analyze the transient spectra of micrograins and estimate the extinction coefficient at the Christiansen frequency...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641182/unraveling-the-complexities-of-the-velocity-dependency-of-e-coli-retention-and-release-parameters-in-saturated-porous-media
#10
Salini Sasidharan, Scott A Bradford, Saeed Torkzaban, Xueyan Ye, Joanne Vanderzalm, Xinqiang Du, Declan Page
Escherichia coli transport and release experiments were conducted to investigate the pore-water velocity (v) dependency of the sticking efficiency (α), the fraction of the solid surface area that contributed to retention (Sf), the percentage of injected cells that were irreversibly retained (Mirr), and cell release under different (10-300mM) ionic strength (IS) conditions. Values of α, Sf, and Mirr increased with increasing IS and decreasing v, but the dependency on v was greatest at intermediate IS (30 and 50mM)...
June 19, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28641006/dft-simulation-of-structural-and-optical-properties-of-9-aminoacridine-half-sandwich-ru-ii-rh-iii-and-ir-iii-antitumoural-complexes-and-their-interaction-with-dna
#11
José Pedro Cerón-Carrasco, José Ruiz, Consuelo Vicente, Concepcion de Haro, Delia Bautista, Jose Zuniga, Alberto Requena
In this work, we use DFT-based methods to simulate the chemical structures, optical properties and interaction with DNA of a recently synthesized chelated CˆN 9-aminoacridine arene Ru (II) anticancer agent and two new closely related Rh(III) and Ir(III) complexes using DFT-based methods. Four chemical models and a number of theoretical approaches, which representatively include the PBE0, B97D, ωB97X, ωB97X-D, M06, and M06-L density functionals and the LANL2DZ, def2-SVP, def2- TZVP basis sets, are tested...
June 22, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28641000/magnetic-properties-of-the-distorted-kagom%C3%A3-lattice-mn3-1-2-4-o2c-3c6h3-2
#12
Richard A Mole, Stephen Greene, Paul F Henry, Simon M Humphrey, Kirrily C Rule, Tobias Unruh, Gerald F Weldon, Dehong Yu, John A Stride, Paul T Wood
Kagomé lattice types have been of intense interest as idealized examples of extended frustrated spin systems. Here we demonstrate how the use of neutron diffraction and inelastic neutron scattering coupled with spin wave theory calculations can be used to elucidate the complex magnetic interactions of extended spin networks. We show that the magnetic properties of the coordination polymer Mn3(1,2,4-(O2C)3C6H3)2, a highly distorted kagomé lattice, have been erroneously characterized as a canted antiferromagnet in previous works...
June 22, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28640925/a-novel-underwater-dam-crack-detection-and-classification-approach-based-on-sonar-images
#13
Pengfei Shi, Xinnan Fan, Jianjun Ni, Zubair Khan, Min Li
Underwater dam crack detection and classification based on sonar images is a challenging task because underwater environments are complex and because cracks are quite random and diverse in nature. Furthermore, obtainable sonar images are of low resolution. To address these problems, a novel underwater dam crack detection and classification approach based on sonar imagery is proposed. First, the sonar images are divided into image blocks. Second, a clustering analysis of a 3-D feature space is used to obtain the crack fragments...
2017: PloS One
https://www.readbyqxmd.com/read/28640601/initiation-of-the-electrochemical-reduction-of-co2-by-a-singly-reduced-ruthenium-ii-bipyridine-complex
#14
Srinivasan Ramakrishnan, Christopher E D Chidsey
The one-electron reduction of [CpRu(bpy)NCCH3]PF6 (Cp = cyclopentadienyl; bpy = 2,2'-bipyridine), abbreviated as [Ru-S](+), where S = CH3CN, in CO2-saturated acetonitrile initiates a cascade of rapid electrochemical and chemical steps (ECEC) at an electrode potential of ca. 100 mV positive of the first reduction of the ruthenium complex. The overall two-electron process leads to the generation of a CO-bound ruthenium complex, [Ru-CO](+), and carbonate, as independently confirmed by NMR spectroscopy. Simulations of the cyclic voltammograms using DigiElch together with density functional theory based calculations reveal that the singly reduced ruthenium complex [Ru-S](0) binds CO2 at a rate of ca...
June 22, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28640534/dynamics-of-transcriptomic-response-to-infection-by-the-nematode-heterorhabditis-bacteriophora-and-its-bacterial-symbiont-photorhabdus-temperata-in-heliothis-virescens-larvae
#15
R An, K S Suri, J L Jurat-Fuentes, P S Grewal
Entomopathogenic nematodes in the Heterorhabditis genus and their symbiotic Photorhabdus bacteria are important biocontrol agents of insect pests and models for the study of microbe-host interactions. In this work, we used larvae of the tobacco budworm (Heliothis virescens) as a model to study its defensive mechanisms against Heterorhabditis bacteriophora nematodes carrying symbiotic Photorhabdus temperata. We first determined time points of initial nematode entry and release of bacteria into the haemolymph to perform transcriptional analysis of insect gene expression during these steps in the infective process...
June 22, 2017: Insect Molecular Biology
https://www.readbyqxmd.com/read/28638774/nature-of-the-ru-no-coordination-bond-kohn-sham-molecular-orbital-and-energy-decomposition-analysis
#16
Renato P Orenha, Marcus V J Rocha, Jordi Poater, Sérgio E Galembeck, F Matthias Bickelhaupt
We have analyzed structure, stability, and Ru-NO bonding of the trans-[RuCl(NO)(NH3)4](2+) complex by using relativistic density functional theory. First, we focus on the bond dissociation energies associated with the three canonical dissociation modes leading to [RuCl(NH3)4](+)+NO(+), [RuCl(NH3)4](2+)+NO, and [RuCl(NH3)4](3+)+NO(-). The main objective is to understand the Ru-NO(+) bonding mechanism in the conceptual framework of Kohn-Sham molecular orbital theory in combination with a quantitative energy decomposition analysis...
June 2017: ChemistryOpen
https://www.readbyqxmd.com/read/28638509/resident-experiences-with-implementation-of-the-i-pass-handoff-bundle
#17
Maitreya Coffey, Kelly Thomson, Shelly-Anne Li, Zia Bismilla, Amy J Starmer, Jennifer K O'Toole, Rebecca L Blankenburg, Glenn Rosenbluth, F Sessions Cole, Clifton E Yu, Jennifer H Hepps, Theodore C Sectish, Nancy D Spector, Rajendu Srivastava, April D Allen, Sanjay Mahant, Christopher P Landrigan
BACKGROUND: The I-PASS Handoff Study found that introduction of a handoff bundle (handoff and teamwork training for residents, a mnemonic, a handoff tool, a faculty development program, and a sustainability campaign) at 9 pediatrics residency programs was associated with improved communication and patient safety. OBJECTIVE: This parallel qualitative study aimed to understand resident experiences with I-PASS and to inform future implementation and sustainability strategies...
June 2017: Journal of Graduate Medical Education
https://www.readbyqxmd.com/read/28637744/group-clinics-for-young-adults-with-diabetes-in-an-ethnically-diverse-socioeconomically-deprived-setting-together-study-protocol-for-a-realist-review-co-design-and-mixed-methods-participatory-evaluation-of-a-new-care-model
#18
Chrysanthi Papoutsi, Dougal Hargreaves, Grainne Colligan, Ann Hagell, Anita Patel, Desirée Campbell-Richards, Russell M Viner, Shanti Vijayaraghavan, Martin Marshall, Trisha Greenhalgh, Sarah Finer
INTRODUCTION: Young adults with diabetes often report dissatisfaction with care and have poor diabetes-related health outcomes. As diabetes prevalence continues to rise, group-based care could provide a sustainable alternative to traditional one-to-one consultations, by engaging young people through life stage-, context- and culturally-sensitive approaches. In this study, we will co-design and evaluate a group-based care model for young adults with diabetes and complex health and social needs in socioeconomically deprived areas...
June 21, 2017: BMJ Open
https://www.readbyqxmd.com/read/28637200/an-emerging-theoretical-model-of-music-therapy-student-development
#19
Abbey L Dvorak, Eugenia Hernandez-Ruiz, Sekyung Jang, Borin Kim, Megan Joseph, Kori E Wells
Background: Music therapy students negotiate a complex relationship with music and its use in clinical work throughout their education and training. This distinct, pervasive, and evolving relationship suggests a developmental process unique to music therapy. Objective: The purpose of this grounded theory study was to create a theoretical model of music therapy students' developmental process, beginning with a study within one large Midwestern university. Methods: Participants (N = 15) were music therapy students who completed one 60-minute intensive interview, followed by a 20-minute member check meeting...
June 20, 2017: Journal of Music Therapy
https://www.readbyqxmd.com/read/28637096/uncovering-the-decision-making-work-of-transferring-dying-patients-home-from-critical-care-units-an-integrative-review
#20
REVIEW
Yanxia Lin, Michelle Myall, Nikki Jarrett
AIMS: To understand how decisions are made to transfer dying patients home from critical care units. BACKGROUND: Many people prefer a home death, but a high proportion die in critical care units. Transferring dying patients home is recognized to be complex but transfer decision-making itself remains unclear. DESIGN: Integrative review. DATA SOURCES: Seven bibliographic databases (origin - 2015), grey literature and reference lists were searched...
June 21, 2017: Journal of Advanced Nursing
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