Theoretical study on the optoelectronic properties of GaAs nanostructures with Al component gradient change
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Energy Research"
DOI: 10.1002/er.6310
Abstract: In order to improve the photoemission characteristics of the GaAs photocathode, GaAs nanostructures (nanoholes and nanowires) with three sublayers and Al component of gradient distribution are designed in this article. Finite element method was used… read more here.
Keywords: theoretical study; gaas nanostructures; component gradient; study optoelectronic ... See more keywords
Theoretical study of Aun clusters (n = 1–5) deposited on a rutile TiO2 (110) slab, concerning structure and stability
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26427
Abstract: The initial nucleation of gold clusters Aun (n = 1–5) on TiO2 rutile (110) reduced surface is studied using density functional theory and a full‐potential augmented‐plane‐wave method implemented in the WIEN2k code. The first two… read more here.
Keywords: tio2; deposited rutile; theoretical study; clusters deposited ... See more keywords
Stabilization of Zn group dimers: A theoretical study
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26972
Abstract: Quantum chemical calculations have been carried out to investigate the possibility of Group 12 (Zn, Cd, Hg) dimer formation supported by the B3 ring. All these complexes have significantly shorter M‐M (M = Zn, Cd,… read more here.
Keywords: theoretical study; group; stabilization group; dimers theoretical ... See more keywords
Theoretical study of some λ5‐phosphinines and their NMR spectra
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4926
Abstract: This work was carried out with financial support fromthe Ministerio de Ciencia, Innovacion y Universidades(Project PGC2018‐094644‐B‐C22) and Direccion Generalde Investigacion en Innovacion de la Comunidad deMadrid (PS2018/EMT‐4329 AIRTEC‐CM). Thanks arealso given to the CTI (CSIC)… read more here.
Keywords: theoretical study; chemistry; nmr spectra; study phosphinines ... See more keywords
Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni2 Dy2 -Compound in DMF After UV/Vis Photoexcitation.
Sign Up to like & getrecommendations! Published in 2022 at "ChemistryOpen"
DOI: 10.1002/open.202200086
Abstract: Invited for this month's cover picture are the groups of Wolfgang Hübner (TU Kaiserslautern, Germany), Annie Powell (Karlsruhe Institut of Technology, Germany), and Andreas-Neil Unterreiner (Karlsruhe Institut of Technology, Germany). The cover picture shows the… read more here.
Keywords: ultrafast dynamics; ni2 dy2; experimental theoretical; theoretical study ... See more keywords
A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3460-3
Abstract: AbstractThe geometrical structures, electrical properties, and nonlinear optical (NLO) properties of AlNNT–Li and BNNT–Li nanotube systems were investigated by means of the density functional theory (DFT) method. Frontier molecular orbitals and density of states analyses… read more here.
Keywords: study electrical; theoretical study; comparative theoretical; alnnt bnnt ... See more keywords
RETRACTED ARTICLE:Theoretical study of the fragmentation of ionized benzophenone
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3766-9
Abstract: A detailed theoretical study of the various possible fragmentation reactions of the benzophenone radical cation was carried out for the first time. In the first step, we optimized the geometries of all the structures resulting… read more here.
Keywords: cation; theoretical study; spectroscopy; benzophenone ... See more keywords
Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04410-8
Abstract: Reactions between the antibacterial fluoroquinolone agent ciprofloxacin (CIP) and organic hydrophilic nanoflakes (graphene oxide and boron nitride oxide) have been studied in aqueous medium using density functional theory (DFT), time-dependent density functional theory (TD-DFT), and… read more here.
Keywords: theoretical study; ciprofloxacin antibiotic; study ciprofloxacin; boron nitride ... See more keywords
Theoretical Study on Cobalt Ferrite ConFe3−nO4 (n = 1–2) Nanoparticles with Multi-enzyme Activities
Sign Up to like & getrecommendations! Published in 2020 at "Catalysis Surveys from Asia"
DOI: 10.1007/s10563-020-09298-1
Abstract: Through on the basis of density functional theory calculations (DFT), harmonic transition state theory and d-band center theory, the reaction mechanism and catalytic activity of Catalase, Superoxide dismutase and Peroxidase activities on the Co n… read more here.
Keywords: theoretical study; simulated activity; activity; cofe feo ... See more keywords
Experimental and Theoretical Study of Strong Low-Terahertz Absorption of Thymine
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Infrared, Millimeter, and Terahertz Waves"
DOI: 10.1007/s10762-017-0420-z
Abstract: The absorption coefficient of a nucleobase-thymine-in powder form was measured with terahertz spectroscopy in both frequency- and time-domain experiments. For frequencies below 3 THz, a strong signature was observed at 1.27 THz. Furthermore, molecular-dynamic simulations… read more here.
Keywords: absorption; theoretical study; experimental theoretical; study strong ... See more keywords
Theoretical Study on the Structural, Thermal and Phase Stability of Pt–Cu Alloy Clusters
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Cluster Science"
DOI: 10.1007/s10876-019-01753-y
Abstract: Pt-based cluster have received much attention for their catalytic applications, while its stability property and phase diagram remain unclear. In this work, the structural, thermal and phase stability of Pt–Cu nanoclusters, with various atomic arrangement,… read more here.
Keywords: theoretical study; phase stability; thermal phase; structural thermal ... See more keywords