Mixing Chromophores: Donor–Acceptor Dyes with Low‐Lying LUMOs and Narrow Band Gaps by Connecting 4‐Alkoxythiazoles and Azaacenes
Sign Up to like & getrecommendations! Published in 2017 at "European Journal of Organic Chemistry"
DOI: 10.1002/ejoc.201601521
Abstract: The synthesis and characterization of novel donor–acceptor (D–A) type functional dyes is presented. The materials studied are based on the 4-alkoxythiazole structure containing one of three arylamine donor units and one of three acceptor building… read more here.
Keywords: lying lumos; low lying; donor acceptor; band gaps ... See more keywords
A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26444
Abstract: A simple practical method to compute both d–d and metal‐to‐ligand charge‐transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d–d excited… read more here.
Keywords: ligand charge; low lying; model; metal ligand ... See more keywords
Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27038
Abstract: The chemical stability and the low‐lying singlet and triplet excited states of BN‐n‐acenes (n = 1–7) were studied using single reference and multireference methodologies. From the calculations, descriptors such as the singlet‐triplet splitting, the natural… read more here.
Keywords: stability low; singlet triplet; lying singlet; low lying ... See more keywords
Pregnancy and Delivery Outcomes in Women With Persistent Versus Resolved Low‐Lying Placenta in the Late Third Trimester
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Ultrasound in Medicine"
DOI: 10.1002/jum.15687
Abstract: The safest mode of delivery in low‐lying placenta is debatable. Little is known about outcomes in low‐lying placenta resolved during the late third trimester. read more here.
Keywords: lying placenta; delivery; late third; low lying ... See more keywords
A theoretical study of the low-lying excited states and the photophysics of dimethoxy curcumin in cyclohexane and acetonitrile
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2108-9
Abstract: Two important aspects of the photophysics of dimethoxy curcumin in solvents are theoretically analysed. First, the large Stokes shift in cyclohexane and in acetonitrile is calculated using time-dependent density functional theory with large basis set.… read more here.
Keywords: cyclohexane acetonitrile; dimethoxy curcumin; low lying; photophysics dimethoxy ... See more keywords
Effect of types of placenta previa on maternal and neonatal outcomes: a 10-year retrospective cohort study
Sign Up to like & getrecommendations! Published in 2021 at "Archives of Gynecology and Obstetrics"
DOI: 10.1007/s00404-020-05912-9
Abstract: Purpose Through this study, we aimed to evaluate the effects of different types of placenta previa (PP) on maternal and neonatal outcomes. Methods This study was conducted in The Third Affiliated Hospital of Guangzhou Medical… read more here.
Keywords: types placenta; lying placenta; low lying; maternal neonatal ... See more keywords
Study the Nuclear Form Factors of Low-Lying Excited States in $${}^{7}\hbox {Li}$$ Nucleus Using the Shell Model with Skyrme Effective Interaction
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DOI: 10.1007/s00601-019-1524-x
Abstract: In the present work, the Skyrme interaction with the core polarization calculations has been used and implemented to study the inelastic electroexcitation form factor for low-lying excited states in \({}^{7}\hbox {Li}\). In particular, the \(1/2^{-}\)… read more here.
Keywords: form; low lying; excited states; states hbox ... See more keywords
Stabilization calculations of the low-lying temporary anions states of Be, Mg, and Ca
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.09.005
Abstract: Abstract The stabilization method is used in conjunction with the equation-of-motion electron-attachment coupled-cluster method to calculate the complex energies of the 2 P temporary anion states of Be and Mg as well as of the… read more here.
Keywords: stabilization calculations; temporary anions; lying temporary; low lying ... See more keywords
Structure and electronic excitation spectra of low-lying isomers of Aun clusters (n = 2–20). A DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112637
Abstract: Abstract The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Aun clusters (n = 2–20)… read more here.
Keywords: structure electronic; low lying; lying isomers; isomers aun ... 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
Ab initio study of the low-lying electronic states of YbCl molecule including spin-obit effects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2018.05.024
Abstract: Abstract Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, including the spin-orbit effects, have been performed via the CASSCF/MRCI (single and double excitations with Davidson correction) method. Adiabatic potential energy… read more here.
Keywords: lying electronic; low lying; electronic states; ybcl molecule ... See more keywords