Foldable Hole-Transporting Materials for Merging Electronic States between Defective and Perfect Perovskite Sites.
Sign Up to like & getrecommendations! Published in 2023 at "Advanced materials"
DOI: 10.1002/adma.202300720
Abstract: Defective and perfect sites naturally exist within electronic semiconductors, and considerable efforts to reduce defects to improve the performance of electronic devices, especially in hybrid organic-inorganic perovskites (ABX3 ), have been undertaken. Herein, foldable hole… read more here.
Keywords: electronic states; foldable hole; states defective; defective perfect ... See more keywords
Electronic states, mechanical properties and doping effects of one-dimensional atomic wires of SiX2 (X = S, Se)
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.149894
Abstract: Abstract Low dimensional materials especially one-dimensional (1D) systems demonstrate uniquely electrical, optical, mechanical properties and promising applications in nanometer even sub-nanometer devices. So far, few 1D systems with width in atomic scale have been reported,… read more here.
Keywords: electronic states; mechanical properties; states mechanical; aws six2 ... See more keywords
Theoretical study of the low-lying doublet and quartet electronic states of 7Li16O molecule including spin-orbit coupling effect and a new limit to the adiabatic ionization energy
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111123
Abstract: Abstract The potential energy curves of 7Li16O molecule for energies below 50,000 cm-1 have been investigated. All doublet and quartet electronic states considered here are studied at the CASSCF/icMRCI(Q) level of theory associated with the… read more here.
Keywords: electronic states; adiabatic ionization; quartet electronic; 7li16o molecule ... See more keywords
Stability, metastability and spectroscopic properties of some low-lying electronic states of C2H−and N2H−
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.08.019
Abstract: Abstract Accurate ab initio calculations have been carried out and the potential energy surfaces (PESs) and the potential energy curves (PECs) of the lowest states of the neutral C 2 H and N 2 H… read more here.
Keywords: state; spectroscopic properties; spectroscopic; stability metastability ... See more keywords
Renner-Teller and pseudo-Renner-Teller interactions in the electronic ground and excited states of the dicyanoacetylene radical cation: Assignment of vibronic spectrum and elucidation of nonradiative and radiative decay mechanisms
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.03.010
Abstract: Abstract Vibronic interactions in the first five energetically lowest electronic states ( X 2 Π u - A 2 Σ g + - B 2 Σ u + - C 2 Π g - D… read more here.
Keywords: renner teller; electronic states; spectroscopy; states dicyanoacetylene ... See more keywords
Spin-tensor multireference first-order polarization propagator approximation in comparison with several multireference methods on the example of low-lying electronic states of the CH+ ion
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112733
Abstract: Abstract We propose a spin-tensor (ST) version of the multireference first-order polarization propagator (PP) approximation (MRFOPPA) designed to produce precision-balanced approximations (PBA) of electronic transition energies, Δ E , to low-lying electronic states of selected… read more here.
Keywords: spin tensor; multireference; first order; multireference first ... See more keywords
Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X = Be, Mg, Ca)
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113357
Abstract: Abstract Due to the lack of theoretical data about the electronic structure on the molecular cations BeF+, MgF+ and CaF+, an accurate ab initio calculations have been investigated for these molecules using the multi-reference configuration… read more here.
Keywords: fluoride cations; low lying; lying electronic; electronic states ... See more keywords
Practical and reliable approximation of nonadiabatic coupling terms between triplet electronic states using only adiabatic potential energies
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.036
Abstract: Abstract The nonadiabatic coupling terms (NACTs, Fij’s) between triplet electronic states can be well approximated with a very simple equation suggested recently [J. Chem. Phys. 146, 064107 (2017)], using only adiabatic potential energies ( V… read more here.
Keywords: coupling terms; triplet electronic; adiabatic potential; using adiabatic ... See more keywords
Electronic states and spectroscopic parameters of the iodocarbyne cation, CI+
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138514
Abstract: Abstract We present a theoretical characterization of the cation iodocarbyne, CI+, using a correlated theoretical approach (SA-CASSCF/MRCI) to describe a manifold of singlet, triplet, and quintet electronic states. Reliable potential energy curves were constructed for… read more here.
Keywords: electronic states; iodocarbyne cation; parameters iodocarbyne; spectroscopic parameters ... See more keywords
Generation of excited electronic states at the nonmetal surface by the hydrogen atoms beam
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.03.058
Abstract: Abstract The low energy excitation electronic states by the hydrogen atoms at the nonmetal surface are described using several possible mechanisms. The study results of the luminescence excited surface of the phosphor ZnS-Tm during interaction… read more here.
Keywords: nonmetal surface; hydrogen; surface; hydrogen atoms ... See more keywords
Electronic states and cation distributions of MgAl2O4 and Mg0.4Al2.4O4 microwave dielectric ceramics
Sign Up to like & getrecommendations! Published in 2018 at "Journal of The European Ceramic Society"
DOI: 10.1016/j.jeurceramsoc.2017.08.022
Abstract: Abstract The electronic state and microwave dielectric properties of MgAl 2 O 4 prepared using solid-state (MA-S) and molten salt (MA-M) methods and those of Mg 0.4 Al 2.4 O 4 (M04A24) were investigated. The… read more here.
Keywords: cation distributions; states cation; microwave; microwave dielectric ... See more keywords