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https://www.readbyqxmd.com/read/28921980/benchmark-of-dynamic-electron-correlation-models-for-seniority-zero-wavefunctions-and-their-application-to-thermochemistry
#1
Katharina Boguslawski, Pawel Tecmer
Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach spectroscopic accuracy, however, the missing dynamic electron correlation effects that cannot be described by electron-pair states need to be included a posteriori. In this article, we extend the previously presented perturbation theory models with an Antisymmetric Product of 1-reference orbital Geminal (AP1roG) reference function that allow us to describe both static/nondynamic and dynamic electron correlation effects...
September 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28920904/modeling-the-nonlinear-cortical-response-in-eeg-evoked-by-wrist-joint-manipulation
#2
Martijn P Vlaar, Georgios Birpoutsoukis, John Lataire, Maarten Schoukens, Alfred C Schouten, Johan Schoukens, Frans C T van der Helm
Joint manipulation elicits a response from the sensors in the periphery which, via the spinal cord, arrives in the cortex. The average evoked cortical response recorded using electroencephalography was shown to be highly nonlinear; a linear model can only explain 10% of the variance of the evoked response, and over 80% of the response is generated by nonlinear behavior. The goal of this study is to obtain a nonparametric nonlinear dynamic model, which can consistently explain the recorded cortical response requiring little a priori assumptions about model structure...
September 13, 2017: IEEE Transactions on Neural Systems and Rehabilitation Engineering
https://www.readbyqxmd.com/read/28920892/computationally-efficient-algorithms-for-sparse-dynamic-solutions-to-the-eeg-source-localization-problem
#3
Elvira Pirondini, Behtash Babadi, Gabriel Obregon-Henao, Camilo Lamus, Wasim Q Malik, Matti S Hamalainen, Patrick L Purdon
OBJECTIVE: Electroencephalography (EEG) and magnetoencephalography (MEG) non-invasively record scalp electromagnetic fields generated by cerebral currents, revealing millisecond-level brain dynamics useful for neuroscience and clinical applications. Estimating the currents that generate these fields, i.e., source localization, is an ill-conditioned inverse problem. Solutions to this problem have focused on spatial continuity constraints, dynamic modeling, or sparsity constraints. The combination of these key ideas could offer significant performance improvements, but substantial computational costs pose a challenge for practical application of such approaches...
September 14, 2017: IEEE Transactions on Bio-medical Engineering
https://www.readbyqxmd.com/read/28920601/dynamics-of-coherence-localization-and-excitation-transfer-in-disordered-nanorings
#4
Alejandro D Somoza, Ke-Wei Sun, Rafael A Molina, Yang Zhao
Self-assembled supramolecular aggregates are excellent candidates for the design of efficient excitation transport devices. Both artificially prepared and natural photosynthetic aggregates in plants and bacteria present an important degree of disorder that is supposed to hinder excitation transport. Besides, molecular excitations couple to nuclear motion affecting excitation transport in a variety of ways. We present an exhaustive study of exciton dynamics in disordered nanorings with long-range interactions under the influence of a phonon bath taking the LH2 system of purple bacteria as a model...
September 18, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28920534/analgesic-effects-of-gabapentin-and-buprenorphine-in-cats-undergoing-ovariohysterectomy-using-two-pain-scoring-systems-a-randomized-clinical-trial
#5
Paulo V Steagall, Javier Benito, Beatriz P Monteiro, Graeme M Doodnaught, Guy Beauchamp, Marina C Evangelista
Objectives The aim of the study was to evaluate the analgesic efficacy of gabapentin-buprenorphine in comparison with meloxicam-buprenorphine or buprenorphine alone, and the correlation between two pain-scoring systems in cats. Methods Fifty-two adult cats were included in a randomized, controlled, blinded study. Anesthetic protocol included acepromazine-buprenorphine-propofol-isoflurane. The gabapentin-buprenorphine group (GBG, n = 19) received gabapentin capsules (50 mg PO) and buprenorphine (0.02 mg/kg IM)...
September 1, 2017: Journal of Feline Medicine and Surgery
https://www.readbyqxmd.com/read/28919238/post-blink-tear-film-dynamics-in-healthy-and-dry-eyes-during-spontaneous-blinking
#6
Dorota Szczesna-Iskander
PURPOSE: The aim was to investigate the dynamics of post-blink tear film leveling in natural blinking conditions (NBC) for healthy subjects and those diagnosed with dry eye syndrome (DES) and to relate this phase to the tear film surface quality (TFSQ) before the following blink. METHODS: The study included 19 healthy persons and 10 with dry eye, grouped according to symptoms and signs observed during examination. Lateral shearing interferometry was used to examine TFSQ...
September 14, 2017: Ocular Surface
https://www.readbyqxmd.com/read/28919161/magnetic-resonance-elastography-of-the-brain-a-comparison-between-pigs-and-humans
#7
Johannes Weickenmeier, Mehmet Kurt, Efe Ozkaya, Max Wintermark, Kim Butts Pauly, Ellen Kuhl
Magnetic resonance elastography holds promise as a non-invasive, easy-to-use, in vivo biomarker for neurodegenerative diseases. Throughout the past decade, pigs have gained increased popularity as large animal models for human neurodegeneration. However, the volume of a pig brain is an order of magnitude smaller than the human brain, its skull is 40% thicker, and its head is about twice as big. This raises the question to which extent established vibration devices, actuation frequencies, and analysis tools for humans translate to large animal studies in pigs...
August 26, 2017: Journal of the Mechanical Behavior of Biomedical Materials
https://www.readbyqxmd.com/read/28918526/coupling-population-dynamics-with-earth-system-models-the-popem-model
#8
Andrés Navarro, Raúl Moreno, Alfonso Jiménez-Alcázar, Francisco J Tapiador
Precise modeling of CO2 emissions is important for environmental research. This paper presents a new model of human population dynamics that can be embedded into ESMs (Earth System Models) to improve climate modeling. Through a system dynamics approach, we develop a cohort-component model that successfully simulates historical population dynamics with fine spatial resolution (about 1°×1°). The population projections are used to improve the estimates of CO2 emissions, thus transcending the bulk approach of existing models and allowing more realistic non-linear effects to feature in the simulations...
September 16, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28918300/dynamical-properties-of-lfps-from-mice-with-unilateral-injection-of-tent
#9
Eleonora Vannini, Matteo Caleo, Santi Chillemi, Angelo Di Garbo
Local field potential (LFP) recordings were performed from the visual cortex (V1) of a focal epilepsy mouse model. Epilepsy was induced by a unilateral injection of the synaptic blocker tetanus neurotoxin (TeNT). LFP signals were simultaneously recorded from V1 of both hemispheres of each animal under acute and chronic conditions (i.e. during and after the period of TeNT action). All data were analysed by using nonlinear time series methods. Suitable values of the lag time and embedding dimension for phase space reconstruction were estimated by employing well-known methods...
September 13, 2017: Bio Systems
https://www.readbyqxmd.com/read/28916181/replicability-of-time-varying-connectivity-patterns-in-large-resting-state-fmri-samples
#10
Anees Abrol, Eswar Damaraju, Robyn L Miller, Julia M Stephen, Eric D Claus, Andrew R Mayer, Vince D Calhoun
The past few years have seen an emergence of approaches that leverage temporal changes in whole-brain patterns of functional connectivity (the chronnectome). In this chronnectome study, we investigate the replicability of the human brain's inter-regional coupling dynamics during rest by evaluating two different dynamic functional network connectivity (dFNC) analysis frameworks using 7 500 functional magnetic resonance imaging (fMRI) datasets. To quantify the extent to which the emergent functional connectivity (FC) patterns are reproducible, we characterize the temporal dynamics by deriving several summary measures across multiple large, independent age-matched samples...
September 12, 2017: NeuroImage
https://www.readbyqxmd.com/read/28916180/interpreting-temporal-fluctuations-in-resting-state-functional-connectivity-mri
#11
REVIEW
Raphaël Liégeois, Timothy O Laumann, Abraham Z Snyder, Juan Zhou, B T Thomas Yeo
Resting-state functional connectivity is a powerful tool for studying human functional brain networks. Temporal fluctuations in functional connectivity, i.e., dynamic functional connectivity (dFC), are thought to reflect dynamic changes in brain organization and non-stationary switching of discrete brain states. However, recent studies have suggested that dFC might be attributed to sampling variability of static FC. Despite this controversy, a detailed exposition of stationarity and statistical testing of dFC is lacking in the literature...
September 12, 2017: NeuroImage
https://www.readbyqxmd.com/read/28916043/nocturnal-hypoglycemic-alarm-based-on-near-infrared-spectroscopy-in%C3%A2-vitro-simulation-studies
#12
Sanjeewa R Karunathilaka, Gary W Small
An alarm algorithm for detecting episodes of nocturnal hypoglycemia is demonstrated in simulation studies that incorporate the use of a tissue phantom. Based on transmission spectra collected in the near-infrared combination region of 4000-5000 cm(-1), pattern recognition methods are used to classify spectra into alarm and non-alarm data classes on the basis of whether or not they signify a glucose excursion below a user-defined hypoglycemic alarm threshold. A reference spectrum and corresponding glucose concentration are acquired at the start of the monitoring period, and absorbance values of subsequent spectra are computed relative to this reference...
September 22, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/28915730/adsorption-and-diffusion-of-fluids-in-defective-carbon-nanotubes-insights-from-molecular-simulations
#13
Benjamin J Bucior, German V Kolmakov, JoAnna M Male, Jinchen Liu, De-Li Chen, Prashant Kumar, J Karl Johnson
Single-walled carbon nanotubes (SWNTs) have been shown from both simulations and experiments to have remarkably low resistance to gas and liquid transport. This has been attributed to the remarkably smooth interior surface of pristine SWNTs. However, real SWNTs are known to have various defects that depend on the synthesis method and procedure used to activate the SWNTs. In this paper we study adsorption and transport properties of atomic and molecular gases and fluids in SWNTs having vacancy point defects...
September 15, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28914803/achieving-congestion-mitigation-using-distributed-power-control-for-spectrum-sensor-nodes-in-sensor-network-aided-cognitive-radio-ad-hoc-networks
#14
Long Zhang, Haitao Xu, Fan Zhuo, Hucai Duan
The data sequence of spectrum sensing results injected from dedicated spectrum sensor nodes (SSNs) and the data traffic from upstream secondary users (SUs) lead to unpredictable data loads in a sensor network-aided cognitive radio ad hoc network (SN-CRN). As a result, network congestion may occur at a SU acting as fusion center when the offered data load exceeds its available capacity, which degrades network performance. In this paper, we present an effective approach to mitigate congestion of bottlenecked SUs via a proposed distributed power control framework for SSNs over a rectangular grid based SN-CRN, aiming to balance resource load and avoid excessive congestion...
September 15, 2017: Sensors
https://www.readbyqxmd.com/read/28914306/enhanced-intermediate-temperature-co2-splitting-using-nonstoichiometric-ceria-and-ceria-zirconia
#15
Zhenlong Zhao, Mruthunjaya Uddi, Nikolai Tsvetkov, Bilge Yildiz, Ahmed F Ghoniem
CO2 splitting via thermo-chemical or reactive redox has emerged as a novel and promising carbon-neutral energy solution. Its performance depends critically on the properties of the oxygen carriers (OC). Ceria is recognized as one of the most promising OC candidates, because of its fast chemistry, high ionic diffusivity, and large oxygen storage capacity. The fundamental surface ion-incorporation pathways, along with the role of surface defects and the adsorbates remain largely unknown. This study presents a detailed kinetics study of CO2 splitting using CeO2 and Ce0...
September 15, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28913930/accuracy-repeatability-and-interplatform-reproducibility-of-t1-quantification-methods-used-for-dce-mri-results-from-a-multicenter-phantom-study
#16
Octavia Bane, Stefanie J Hectors, Mathilde Wagner, Lori L Arlinghaus, Madhava P Aryal, Yue Cao, Thomas L Chenevert, Fiona Fennessy, Wei Huang, Nola M Hylton, Jayashree Kalpathy-Cramer, Kathryn E Keenan, Dariya I Malyarenko, Robert V Mulkern, David C Newitt, Stephen E Russek, Karl F Stupic, Alina Tudorica, Lisa J Wilmes, Thomas E Yankeelov, Yi-Fei Yen, Michael A Boss, Bachir Taouli
PURPOSE: To determine the in vitro accuracy, test-retest repeatability, and interplatform reproducibility of T1 quantification protocols used for dynamic contrast-enhanced MRI at 1.5 and 3 T. METHODS: A T1 phantom with 14 samples was imaged at eight centers with a common inversion-recovery spin-echo (IR-SE) protocol and a variable flip angle (VFA) protocol using seven flip angles, as well as site-specific protocols (VFA with different flip angles, variable repetition time, proton density, and Look-Locker inversion recovery)...
September 14, 2017: Magnetic Resonance in Medicine: Official Journal of the Society of Magnetic Resonance in Medicine
https://www.readbyqxmd.com/read/28912712/effect-of-cognitive-demand-on-functional-visual-field-performance-in-senior-drivers-with-glaucoma
#17
Viswa Gangeddula, Maud Ranchet, Abiodun E Akinwuntan, Kathryn Bollinger, Hannes Devos
Purpose: To investigate the effect of cognitive demand on functional visual field performance in drivers with glaucoma. Method: This study included 20 drivers with open-angle glaucoma and 13 age- and sex-matched controls. Visual field performance was evaluated under different degrees of cognitive demand: a static visual field condition (C1), dynamic visual field condition (C2), and dynamic visual field condition with active driving (C3) using an interactive, desktop driving simulator. The number of correct responses (accuracy) and response times on the visual field task were compared between groups and between conditions using Kruskal-Wallis tests...
2017: Frontiers in Aging Neuroscience
https://www.readbyqxmd.com/read/28911003/personal-exposure-to-fine-particulate-matter-and-benzo-a-pyrene-from-indoor-air-pollution-and-leukocyte-mitochondrial-dna-copy-number-in-rural-china
#18
Jason Y Y Wong, Wei Hu, George S Downward, Wei Jie Seow, Bryan A Bassig, Bu-Tian Ji, Fusheng Wei, Guoping Wu, Jihua Li, Jun He, Chin-San Liu, Wen-Ling Cheng, Yunchao Huang, Kaiyun Yang, Ying Chen, Nathaniel Rothman, Roel C Vermeulen, Qing Lan
Households in Xuanwei and Fuyuan, China, possess hazardous levels of fine particulate matter with an aerodynamic diameter <2.5 microns (PM2.5) and polycyclic aromatic hydrocarbons (PAHs) from coal combustion. Previous studies found that increased exposure to PM2.5 and benzo[a]pyrene (BaP; a PAH) were associated with decreased mitochondrial DNA copy number (mtDNAcn), a marker of oxidative stress. We further evaluated these associations in a cross-sectional study of 148 healthy non-smoking women from Xuanwei and Fuyuan...
September 1, 2017: Carcinogenesis
https://www.readbyqxmd.com/read/28910343/escherichia-coli-attachment-to-model-particulates-the-effects-of-bacterial-cell-characteristics-and-particulate-properties
#19
Xiao Liang, Chunyu Liao, Michelle L Soupir, Laura R Jarboe, Michael L Thompson, Philip M Dixon
E. coli bacteria move in streams freely in a planktonic state or attached to suspended particulates. Attachment is a dynamic process, and the fraction of attached microorganisms is thought to be affected by both bacterial characteristics and particulate properties. In this study, we investigated how the properties of cell surfaces and stream particulates influence attachment. Attachment assays were conducted for 77 E. coli strains and three model particulates (ferrihydrite, Ca-montmorillonite, or corn stover) under environmentally relevant conditions...
2017: PloS One
https://www.readbyqxmd.com/read/28910108/hydration-friction-in-nano-confinement-from-bulk-via-interfacial-to-dry-friction
#20
Alexander Schlaich, Julian Kappler, Roland R Netz
The viscous properties of nanoscopically confined water are important when hydrated surfaces in close contact are sheared against each other. Numerous experiments have probed the friction between atomically flat hydrated surfaces in the sub-nanometer separation regime and suggested an increased water viscosity, but the value of the effective viscosity of ultra-confined water, the mechanism of hydration layer friction and the crossover to the dry friction limit are unclear. We study the shear friction between polar surfaces by extensive non-equilibrium molecular dynamics simulations in the linear-response regime at low shearing velocity, which is the relevant regime for typical biological applications...
September 14, 2017: Nano Letters
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