Towards Noble-Metal-Free Dyads: Ground and Excited State Tuning by a Cobalt Dimethylglyoxime Motif Connected to an Iron N-Heterocyclic Carbene Photosensitizer
Sign Up to like & getrecommendations! Published in 2018 at "European Journal of Inorganic Chemistry"
DOI: 10.1002/ejic.201800946
Abstract: Heteroleptic iron based complexes bearing the 2,6-bis[3-(2,6-diisopropylphenyl)imidazol-2-ylidene]pyridine motif and a polypridine ligand have been synthesized and characterized in their ground and excited state. This series of complexes includes a first example of a hetero-bimetallic complex… read more here.
Keywords: excited state; cobalt; spectroscopy; ground excited ... See more keywords
Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01332-x
Abstract: Theoretical description of excited states of molecules is still not a routine issue, and searching for methods best suited for this purpose is still an open problem. The molecular calculations are performed using the CASSCF/CASPT2… read more here.
Keywords: nali molecule; caspt2 method; method; states nali ... See more keywords
Partial α-decay half-lives of ground to ground and ground to excited states of Thorium family
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2018.05.014
Abstract: Abstract Partial half-lives and Q -values of allowed α -decay for Thorium family are evaluated by using the WKB approximation. In order to calculate the partial half-lives, transition probabilities from ground to ground and ground… read more here.
Keywords: ground ground; ground; thorium family; half lives ... See more keywords
Understanding the Multiconfigurational Ground and Excited States in Lanthanide Tetrakis Bipyridine Complexes from Experimental and CASSCF Computational Studies.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b01393
Abstract: An alternative synthesis for M(κ2-bipy)4 (M = La, Ce) and [Li(thf)4][M(κ2-bipy)4] (M = Tb, Dy) and the crystal structures for M = La, Ce, and Tb are described. The isomorphous and isostructural neutral molecules, M… read more here.
Keywords: ground; multiconfigurational ground; states lanthanide; understanding multiconfigurational ... See more keywords
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01207
Abstract: We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians and show applications in molecular systems. Transcorrelation (TC) accelerates… read more here.
Keywords: density matrix; excited states; ground; ground excited ... See more keywords
Ground- and excited-state characteristics in photovoltaic polymer N2200
Sign Up to like & getrecommendations! Published in 2021 at "RSC Advances"
DOI: 10.1039/d1ra01474a
Abstract: Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations. read more here.
Keywords: ground excited; characteristics photovoltaic; excited state; state characteristics ... See more keywords
Non-equilibrium kinetics of the ground and excited states in N2–O2 under nanosecond discharge conditions: extended scheme and comparison with available experimental observations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics D: Applied Physics"
DOI: 10.1088/1361-6463/aadcd1
Abstract: Numerical 0-D kinetic model has been developed to simulate detailed kinetics of the ground and excited electronic states of atmospheric gases occurring under streamer discharge conditions. The model is based on an extended kinetic scheme,… read more here.
Keywords: state; kinetics ground; ground; subg ... See more keywords
Observation of localized ground and excited orbitals in graphene photonic ribbons
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Physics"
DOI: 10.1088/1367-2630/aab483
Abstract: We report on the experimental realization of a quasi-one-dimensional photonic graphene ribbon supporting four flat-bands (FBs). We study the dynamics of fundamental and dipolar modes, which are analogous to the s and p orbitals, respectively.… read more here.
Keywords: observation localized; excited orbitals; localized ground; graphene photonic ... See more keywords
A theoretical investigation of the magnetic dipole moment of the ground- and excited-states below 600keV in well-deformed 183,185W, 185,187Re and 187,189Os
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Modern Physics E"
DOI: 10.1142/s021830131950040x
Abstract: Magnetic dipole moments of the ground- and excited-states below 600[Formula: see text]keV in [Formula: see text]W, [Formula: see text]Re and [Formula: see text]Os nuclei have been systematically studied in the framework of a microscopic Quasiparticle… read more here.
Keywords: moment; magnetic dipole; ground excited; formula see ... See more keywords