Search results for "Calculation"
showing 10 items of 594 documents
Synthesis, spectroscopic characterization and in vitro antimicrobial activity of diorganotin(IV) dichloride adducts with [1,2,4]triazolo-[1,5-a]pyrim…
2006
Abstract The heterocyclic ligands [1,2,4]triazolo-[1,5-a]pyrimidine (tp) and 5,7-dimethyl-[1,2,4]triazolo-[1,5-a]pyrimidine (dmtp), react with diorganotin dichlorides giving the addition compounds Me2SnCl2(tp)2, Et2SnCl2(tp)2, Me2SnCl2(dmtp)2, Et2SnCl2(dmtp)2, Bu2SnCl2(dmtp), Ph2SnCl2(dmtp). The organotin:ligand stoichiometry goes from 1:2 to 1:1 by increasing the steric hindrance of the organic groups bound to tin. The compounds have been characterized by means of infrared, 119Sn Mossbauer and 1H AND 13C NMR spectroscopy. The ligands presumably coordinate to tin classically through the nitrogen atom at the position 3. The 1:1 complexes adopt trigonal bipyramidal structures, with the organi…
Substituent effects in trans-p,p'-disubstituted azobenzenes: X-ray structures at 100 K and DFT-calculated structures.
2014
The crystal and molecular structures of twopara-substituted azobenzenes with π-electron-donating –NEt2and π-electron-withdrawing –COOEt groups are reported, along with the effects of the substituents on the aromaticity of the benzene ring. The deformation of the aromatic ring around the –NEt2group inN,N,N′,N′-tetraethyl-4,4′-(diazenediyl)dianiline, C20H28N4, (I), may be caused by steric hindrance and the π-electron-donating effects of the amine group. In this structure, one of the amine N atoms demonstrates clearsp2-hybridization and the other is slightly shifted from the plane of the surrounding atoms. The molecule of the second azobenzene, diethyl 4,4′-(diazenediyl)dibenzoate, C18H18N2O4,…
Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
2021
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations were performed using Latvian Super Cluster (LASC), located in the Center of Excellence at Institute of Solid State Physics, the University of Latvia, which is supported by European Union Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase 2 under Grant Agreement No. 739508, project CAMART.
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
2019
We greatly acknowledge the financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2, Latvian Council of Science Grant No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting”, Latvian Council of Science Grant No. 2018/1-0214 as well as ERAF Project No. 1.1.1.1/18/A/073.
Algorithms for the calculation of the view factors between human body and rectangular surfaces in parallelepiped environments
1992
Abstract The thermal comfort conditions for people in moderate thermal environments are subjected to spatial changes, depending on the radiative exchanges of the human body with the surrounding surfaces. Radiative thermal exchanges are notably accounted for by means of the “view factors” between a person in a given posture and the surface of the enclosure. These important parameters can be evaluated by means of a large set of graphs by Fanger, for rectangular surfaces. But the handling of graphs could lead to reading errors. In this paper a simple algorithm is presented, which is able to compute the required view factors. A validation, by means of a comparison against experimental data, is …
Disclosing the emissive surface traps in green-emitting carbon nanodots
2021
Abstract The bright photoluminescence of surface-functionalized carbon nanoparticles, known as carbon nanodots (CDs), has been studied for more than a decade because of its fundamental photo-physical interest and strong technological potential. However, the essential nature of the electronic states involved in their typical light emission remains very elusive. Here, we provide conclusive evidence that surface carboxylic moieties are the key to CD fluorescence. The synergy of nanosecond and femtosecond optical studies, cryogenic fluorescence, computational investigations and chemical engineering of a strategically chosen model CD system, allows to demonstrate that their visible-light transit…
Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface
2019
<p>Low-dimensional materials, such as ultrathin films, nanoislands and wires, are actively being researched due to their interesting magnetic properties and possible technological applications for example in high density data storage. Results of calculations of an Fe nanoisland on a W(110) support are presented here with particular focus on the effect of hydrogen adsorption on its magnetic properties. This is an important consideration since hydrogen is present even under ultra-high vacuum conditions. The calculations are based on density functional theory within the generalized gradient approximation. The adsorption of H atoms is found to strongly decrease the magnetic moment of the …
Two-particle azimuthal correlations in photonuclear ultraperipheral Pb+Pb collisions at 5.02 TeV with ATLAS
2021
We thank CERN for the very successful operation of the LHC, as well as the support staff from our institutions without whom ATLAS could not be operated efficiently. We acknowledge the support of ANPCyT, Argentina, YerPhI, Armenia, ARC, Australia, BMWFW and FWF, Austria, ANAS, Azerbaijan, SSTC, Belarus, CNPq and FAPESP, Brazil, NSERC, NRC, and CFI, Canada, CERN and ANID, Chile, CAS, MOST, and NSFC, China, COLCIENCIAS, Colombia, MSMT CR, MPO CR, and VSC CR, Czech Republic, DNRF and DNSRC, Denmark, IN2P3-CNRS and CEA-DRF/IRFU, France, SRNSFG, Georgia, BMBF, HGF, and MPG, Germany, GSRT, Greece, RGC and Hong Kong SAR, China, ISF and Benoziyo Center, Israel, INFN, Italy, MEXT and JSPS, Japan, CNR…
Calculations Yb [Dataset]
2022
Orca outputs of TDDFT and DFT calculations on a Yb complex Archivos OUT. Abrir con Windows Notepad, WordPad, TextEdit o Text editor. Archivos OUT. Abrir con Windows Notepad, WordPad, TextEdit o Text editor.
Study of the Ti-44(alpha, p)V-47 reaction and implications for core collapse supernovae
2014
The underlying physics triggering core collapse supernovae is not fully understood but observations of material ejected during such events helps to solve this puzzle. In particular, several satellite based γ -ray observations of the isotope 44Ti have been reported recently. Conveniently, the amount of this isotope in stellar ejecta is thought to depend critically on the explosion mechanism. The most influential reaction to the amount of 44Ti in supernovae is 44Ti(α, p)47V. Here we report on a direct study of this reaction conducted at the REX-ISOLDE facility, CERN. The experiment was performed with a 44Ti beam at Elab = 2.16 MeV/u, corresponding to an energy distribution, for reacting α-par…