Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26499
Abstract: Excited state properties are difficult to trace back to the common molecular orbital picture when the excited state wavefunction is a linear combination of two or more Slater determinants. Here, a theoretical methodology is introduced… read more here.
Keywords: state; excited state; state properties; algebraic diagrammatic ... See more keywords
Computational study of ground-state properties of μ2 -bridged group 14 porphyrinic sandwich complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of computational chemistry"
DOI: 10.1002/jcc.26870
Abstract: The structural properties of μ2 -bridged porphyrinic double-decker complexes are investigated and the influence of various ligands, metals, substituents, and bridging atoms on the dominant structural motif is elucidated. A variety of quantum chemical methods… read more here.
Keywords: bridged group; ground state; computational study; properties bridged ... See more keywords
Unusual Enhancement of Normal and Superconducting State Properties of (100-x)YBa2Cu3O7-δ + xNi (x = 1, 2.5, 5, 7.5, 10, and 15 wt%) Composites with Low Level of Ni Additives
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-019-05245-y
Abstract: Samples of superconducting composite (100-x)YBa2Cu3O7-δ + xNi (x = 1, 2.5, 5, 7.5, 10, and 15 wt%) were synthesized via solid state reaction method. Scanning electron microscope (SEM) images revealed that the grain size of… read more here.
Keywords: state; 100 yba2cu3o7; unusual enhancement; yba2cu3o7 xni ... See more keywords
Photoexcited state properties and antibacterial activities of carbon dots relevant to mechanistic features and implications
Sign Up to like & getrecommendations! Published in 2020 at "Carbon"
DOI: 10.1016/j.carbon.2020.08.025
Abstract: Abstract Carbon dots (CDots) are strongly absorptive over the visible spectrum, with the effective photon-harvesting driving rich excited state processes and properties. In this work, spectroscopic probing of these processes and properties is coupled with… read more here.
Keywords: carbon dots; photoexcited state; antibacterial activities; properties antibacterial ... See more keywords
Fresh and hardened state properties of hybrid graphene oxide/nanosilica cement composites
Sign Up to like & getrecommendations! Published in 2019 at "Construction and Building Materials"
DOI: 10.1016/j.conbuildmat.2019.06.066
Abstract: Abstract This study looks into the combined effects of nanosilica (NS) and graphene oxide (GO) when jointly added to cement-based systems and their interaction with superplasticizers (SP). Cement pastes with NS and GO contents of… read more here.
Keywords: graphene oxide; properties hybrid; cement; hardened state ... See more keywords
Theoretical study of the excited state properties of luminescent phospholes
Sign Up to like & getrecommendations! Published in 2019 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2019.01.040
Abstract: Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general… read more here.
Keywords: theoretical study; excited state; luminescent phospholes; study excited ... See more keywords
Ground state properties of a two-dimensional Fermi superfluid with anisotropic spin–orbit coupling
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2017.08.019
Abstract: We performed a theoretical investigation on the ground state properties of a two dimensional ultra-cold Fermi superfluid with an anisotropic spin-orbit coupling (SOC). In the absence of Zeeman field, the system evolves from weak coupling… read more here.
Keywords: ground; ground state; properties two; state properties ... See more keywords
Molecular and excited state properties of photostable anthraquinone red and violet dyes for hydrophobic fibers
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131349
Abstract: Abstract The molecular, spectroscopic, and excited state properties of synthetic dyes for fiber-based outdoor materials continue to be of commercial interest. Early developments in this area were reported in the 1980s, when the need for… read more here.
Keywords: state; excited state; violet dyes; red violet ... See more keywords
Effects of intramolecular and intermolecular interactions on excited state properties of two isomeric Cu complexes with AIE and TADF mechanisms in solid phase: A QM/MM study
Sign Up to like & getrecommendations! Published in 2019 at "Organic Electronics"
DOI: 10.1016/j.orgel.2019.05.016
Abstract: Abstract Molecular photophysical properties are not only related to the basic structures but also affected by their packing modes. In this work, excited state properties of two isomeric Cu complexes (Complex 1 and Complex 2)… read more here.
Keywords: excited state; properties two; solid phase; state ... See more keywords
Tuning Excited-State Properties of [2.2]Paracyclophane-Based Antennas to Ensure Efficient Sensitization of Lanthanide Ions or Singlet Oxygen Generation.
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c01986
Abstract: The multistep synthesis of original antennas incorporating substituted [2.2]paracyclophane (pCp) moieties in the π-conjugated skeleton is described. These antennas, functionalized with an electron donor alkoxy fragment (A1) or with a fused coumarin derivative (A2), are… read more here.
Keywords: state; excited state; tuning excited; singlet oxygen ... See more keywords
Elucidation of Excited-State Properties of Bimetallic Ir(III)–Pt(II) Complexes with Conjugated Bridging Ligands
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b06665
Abstract: We investigated excited-state properties of 4′,7′-phenanthrolino-5′,6′:2,3-pyrazine (ppz)-bridged bimetallic complexes, (L)2Ir-ppz-PtCl2 (Ir-ppz-Pt) (L = 2-(4′,6′-difluorophenyl)pyridinato-N,C2 (dfppy)), and [(L)2Ir]2(ppz) (Ir-ppz-Ir). These properties were compared to those of reported dpp bridging complexes, 2,3-bis(2-pyridyl)pyrazine (dpp)-bridged bimetallic complexes, Ir-dpp-Pt, and… read more here.
Keywords: state; elucidation excited; excited state; bridging ligands ... See more keywords