Search results for "range"

Adsorption dynamics of molecular nitrogen at an Fe(111) surface.

2017

We present an extensive theoretical study of N adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the system, with quasi-classical trajectory (QCT) calculations to simulate the adsorption dynamics. There are four molecular adsorption states, usually called γ, δ, α, and ε, arising from our DFT calculations. We find that N adsorption in the γ-state is non-activated, while the threshold energy is associated with the entrance channel for the other three adsorption states. Our QCT calculations confirm that there are activated and nonactivated paths …

High Pressure Liquid Chromatographic Analysis of Barbiturates in the Picomole Range by Fluorometry of Their DANS-Derivatives

1974

BioTIME: A database of biodiversity time series for the Anthropocene

2018

Abstract Motivation The BioTIME database contains raw data on species identities and abundances in ecological assemblages through time. These data enable users to calculate temporal trends in biodiversity within and amongst assemblages using a broad range of metrics. BioTIME is being developed as a community-led open-source database of biodiversity time series. Our goal is to accelerate and facilitate quantitative analysis of temporal patterns of biodiversity in the Anthropocene. Main types of variables included The database contains 8,777,413 species abundance records, from assemblages consistently sampled for a minimum of 2 years, which need not necessarily be consecutive. In addition, th…

The short-term efficacy and safety of artificial total disc replacement for selected patients with lumbar degenerative disc disease compared with ant…

2018

PurposeTo systematically compare the efficacy and safety of lumbar total disc replacement (TDR) with the efficacy and safety of anterior lumbar interbody fusion (ALIF) for the treatment of lumbar degenerative disc disease (LDDD).MethodsThe electronic databases PubMed, Web of Science and the Cochrane Library were searched for the period from the establishment of the databases to March 2018. The peer-reviewed articles that investigate the safety and efficacy of TDR and ALIF were retrieved under the given search terms. Quality assessment must be done independently by two authors according to each item of criterion. The statistical analyses were performed using RevMan (version 5.3) and Stata (v…

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling

2021

Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced theoretical techniques that can accurately capture both quantum optical and quantum chemical degrees of freedom. These methods are, however, computationally very demanding, which limits their application range. Here, we demonstrate that the optical spectra of nanoparticle-molecule assemblies, including strong coupling effects, can be predicted with good accuracy using a subsystem approach, in which the response functions of the different units are coupled only a…

Convergence of density-matrix expansions for nuclear interactions

2010

We extend density-matrix expansions in nuclei to higher orders in derivatives of densities and test their convergence properties. The expansions allow for converting the interaction energies characteristic to finite- and short-range nuclear effective forces into quasi-local density functionals. We also propose a new type of expansion that has excellent convergence properties when benchmarked against the binding energies obtained for the Gogny interaction.

Effects of minute misregistrations of prefabricated markers for image-guided dental implant surgery: an analytical evaluation

2012

Objectives The goal of the present study was to develop a theoretical analysis of errors in implant position, which can occur owing to minute registration errors of a reference marker in a cone beam computed tomography volume when inserting an implant with a surgical stent. Material and methods A virtual dental-arch model was created using anatomic data derived from the literature. Basic trigonometry was used to compute effects of defined minute registration errors of only voxel size. The errors occurring at the implant's neck and apex both in horizontal as in vertical direction were computed for mean ±95%-confidence intervals of jaw width and length and typical implant lengths (8, 10 and 1…

Condylar position indicator and T-scan system II in clinical evaluation of temporomandibular intracapsular disease.

2012

The pathogenesis of temporomandibular joint intracapsular disease (TMJI) is multifactorial and its diagnosis is not easy. In this work authors show two types of clinical analysis: the Condylar Position Indicator (CPI) and T-Scan 2 system.Twenty patients (mean age of 24.5 years) with TMJI problem and 10 healthy matched subjects (mean age: 25.4 years) were selected. Analysis of TMJI was performed on each patient by means of Condylar Position Indicator (CPI) and T-Scan System II tests.Eight patients presented vertical symmetrical condylar distraction greater than healthy subjects (P-value0.001). T-Scan showed a difference of Percentage of Force (POF) not greater than 5%. Seven patients showed …

Copper(II)-methylmalonate complexes with unidentate N-donor ligands: Syntheses, structural characterization and magnetic properties

2009

Abstract Two new methylmalonate-bridged copper(II) complexes with the formulas [Cu(3-Ipy)(Memal)(H 2 O)] ( 1 ) and [Cu(2,4′-bpy)(Memal)(H 2 O)] · 3H 2 O ( 2 ) [Memal = methylmalonate dianion, 3-Ipy = 3-iodopyridine, 2,4′-bpy = 2,4′-bipyridine] have been synthesized and characterized by X-ray diffraction. Both compounds crystallize in the monoclinic space group P 2 1 / n and Z  = 4, with unit cell parameters a  = 8.5874(13) A, b  = 7.1738(14) A, c  = 19.093(5) A, β  = 99.509(15)° in 1 and a  = 17.375(4) A, b  = 7.3305(14) A, c  = 14.247(3) A, β  = 111.409(15)° in 2 . The structures of 1 and 2 consist of zigzag chains of anti-syn carboxylate-bridged copper(II) ions running along the b directi…

Upconversion nanoparticles with a strong acid-resistant capping

2016

Water-dispersible upconversion nanoparticles (β-NaYF:Yb,Er, UCNP) coated with a thin shell of a biocompatible copolymer comprising 2-hydroxyethylmethacrylate (HEMA) and 2-acrylamido-2-methyl-1-propanesulphonsulphonic acid (AMPS), which we will term COP, have been prepared by multidentate grafting. This capping is remarkably resistant to strong acidic conditions as low as pH 2. The additional functionality of the smart UCNP@COP nanosystem has been proved by its association to a well-known photosensitizer (namely, methylene blue, MB). The green-to-red emission ratio of the UC@COP@MB nanohybrid exhibits excellent linear dependence in the 7 to 2 pH range as a consequence of the release of the d…