Search results for "ONIOM"
showing 10 items of 59 documents
Experimental system for the study of the directional thermal emission of natural surfaces
2004
A new automatic experimental system was designed to improve the accuracy of multidirectional thermal infrared measurements. This experimental system mainly consists of two identical thermal cameras operating at 8-13 mu m, one metal ring to keep the constant view area for different view angles and a goniometer, which is composed of: (1) a semicircular roadway of 2 m diameter to change the observation angle in the azimuth direction; (2) an elevator of 1 m height to adjust the measuring level to the target level; (3) a rotating arm equipped with one thermal camera for changing the observation angle in the zenith direction; and (4) a fixed arm equipped with another thermal camera to record at n…
Angular dependence of the emissivity of bare soils in the thermal infrared
2009
Emissivity is one of the main factors to take into account when studying processes that take place in the Earth surface by using radiance measurements in the thermal infrared, such as surface energy balance, land surface temperature (LST) retrieval, classification of different types of surface, etc. For this reason it is necessary to study the factors that can influence the emissivity. The present work evaluates one of these factors: the variation of the emissivity with the zenithal observation angle over bare soils, specifically the variation of the relative emissivity calculated from measurements of radiances, almost simultaneous, at nadir (0o) and at a certain angle (Θ). The measurements…
An improved goniometer head for high-temperature single-crystal X-ray diffraction
1999
A reliable and inexpensive goniometer head has been designed. Its stability, resulting from its compact construction, makes it very suitable for accurate measurements. Moreover, its space-saving design facilitates its application in X-ray data collection using charge-coupled device (CCD) detectors. This head has been improved for high-temperature measurements and has been tested by comparison of accurate K0.88Rb0.12TiOPO4data collected both at room temperature and at 973 K on the same crystal. The excellent structure results obtained at 973 K during the 360 h of measurements prove the stability of the goniometer head.
3D Electron Diffraction: The Nanocrystallography Revolution
2019
Crystallography of nanocrystalline materials has witnessed a true revolution in the past 10 years, thanks to the introduction of protocols for 3D acquisition and analysis of electron diffraction data. This method provides single-crystal data of structure solution and refinement quality, allowing the atomic structure determination of those materials that remained hitherto unknown because of their limited crystallinity. Several experimental protocols exist, which share the common idea of sampling a sequence of diffraction patterns while the crystal is tilted around a noncrystallographic axis, namely, the goniometer axis of the transmission electron microscope sample stage. This Outlook review…
The use of dry needling to treat painful shoulder syndrome: a case report
2020
Background. Painful shoulder syndrome is a common condition in society. Most patients experience pain and reduced mobility of the affected limb, which can have an impact on the quality of life. This report presents a case of a patient with pain and reduced range of motion in the left shoulder. Aim of the study. The study aim was to evaluate the efficacy of dry needling in the treatment of painful shoulder syndrome, based on functional measures of pain, disability and range of motion. Case report. A 42-year old patient reported pain in her left shoulder. A series of 6 dry needling sessions were performed, twice a week, for a period of 3 weeks. Prior to, and immediately after, the therapy a s…
Angular Dependency of Hyperspectral Measurements over Wheat Characterized by a Novel UAV Based Goniometer
2015
In this study we present a hyperspectral flying goniometer system, based on a rotary-wing unmanned aerial vehicle (UAV) equipped with a spectrometer mounted on an active gimbal. We show that this approach may be used to collect multiangular hyperspectral data over vegetated environments. The pointing and positioning accuracy are assessed using structure from motion and vary from σ = 1° to 8° in pointing and σ = 0.7 to 0.8 m in positioning. We use a wheat dataset to investigate the influence of angular effects on the NDVI, TCARI and REIP vegetation indices. Angular effects caused significant variations on the indices: NDVI = 0.83–0.95; TCARI = 0.04–0.116; REIP = 729–735 nm. Our analysis high…
Test-retest reliability of 3D kinematic gait variables in hip osteoarthritis patients
2011
Import JabRef | WosArea Orthopedics; Rheumatology; International audience; Objectives: (1) to investigate the test-retest reliability of 3D gait analysis (3DGA) in hip Osteoarthritis (OA) patients; (2) to find the minimum number of gait trials needed to overcome intrinsic variability; (3) to check the accuracy of angles measured by the 3D system. Design: 23 Patients suffering from hip OA with no other major disease were recruited. We evaluated the reliability of spatio-temporal variables and body angles (lower-limb joints, trunk and pelvis angles) during two sessions of 3DGA using intra-class correlation coefficients (ICC). The minimum number of trials needed to overcome intrinsic variabili…
Easy-use and low-cost fiber-based two-color dynamic light-scattering apparatus
2011
We present a small and compact two-color cross-correlation light-scattering setup designed to study the structure and dynamics of colloidal suspensions in the regime of considerable turbidity. Using a homemade concentric four-arm goniometer, combined with fiber-optical illumination and detection devices, allows an easy and long time stable alignment-even under a temperature variation of ∼5 °C. Tests with a nearly multiple scattering free suspension of small Rayleigh scatterers show intercepts in cross correlation near 0.4 over a wide range of scattering angles from 20° to 150°. Measuring slightly turbid samples in cross-correlation mode multiple scattering is sufficiently suppressed allowin…
Computational study of the interaction of proflavine with d(ATATATATAT)2 and d(GCGCGCGCGC)2
2009
Abstract The interaction of proflavine (PR) with two B-DNA decamers of alternating AT and GC sequence, called [deca(dG-dC)]2 and [deca(dA-dT)]2, respectively, was computationally investigated by the ONIOM method, exploiting a three-layer QM/QM/MM hybrid approach. The highest level QM method was applied to the model system, which comprises the intercalation site (5th and 6th base pairs) and the inserted PR molecule. The connecting sugar phosphate backbone was added in the medium layer region. Both higher and medium level layers, differing in the size of the basis set used, were treated by the DFT MPWB1K functional. The full system in the lower layer was described by the empirical AMBER force…
Synthesis, characterization, and in vitro antimicrobial activity of organotin(IV) complexes with triazolo-pyrimidine ligands containing exocyclic oxy…
2005
Abstract Tri-organotin(IV) complexes of the triazolo-pyrimidine derivatives 4,5-dihydro-5-oxo-[1,2,4]triazolo-[1,5 a ]pyrimidine (5HtpO), 4,7-dihydro-5-methyl-7-oxo-[1,2,4]triazolo-[1,5 a ]pyrimidine (HmtpO), and 4,5,6,7-tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5 a ]pyrimidine (H 2 tpO 2 ), and the diorganotin derivative n -Bu 2 Sn(tpO 2 ), were synthesized and characterized by means of infrared and 119 Sn Mossbauer spectroscopy. In all the complexes obtained the triazolopyrimidines act as multidentate ligands producing polymeric structures. A trigonal bipyramidal arrangement of the ligands around the tin atom is proposed for triorganotin(IV) derivatives, with organic groups on the equatoria…