Comparison of ab initio HF and DFT calculations of the structure and spectroscopy of two dimeric systems of chloro Yb(III) mono-phthalocyanine in polymeric lattice
Sign Up to like & getrecommendations! Published in 2020 at "Optical Materials"
DOI: 10.1016/j.optmat.2020.110153
Abstract: Abstract Lanthanide complexes with phthalocyanines (Pc) and porphyrins are of great interest because of their unique luminescence behavior and many applications. Our research is devoted to photophysical studies and theoretical calculations HF and DFT of… read more here.
Keywords: spectroscopy; dimeric systems; chloro iii; two dimeric ... See more keywords
Merocyanines: Electronic Structure and Spectroscopy in Solutions, Solid State, and Gas Phase.
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DOI: 10.1021/acs.chemrev.4c00317
Abstract: Merocyanines, owing to their readily tunable electronic structure, are arguably the most versatile functional dyes, with ample opportunities for tailored design via variations of both the donor/acceptor (D/A) end groups and π-conjugated polymethine chain. A… read more here.
Keywords: spectroscopy; merocyanines electronic; structure; spectroscopy solutions ... See more keywords
Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II
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DOI: 10.1021/jacs.3c13169
Abstract: Structural and spectroscopic investigations of compound II in ascorbate peroxidase (APX) have yielded conflicting conclusions regarding the protonation state of the crucial Fe(IV) intermediate. Neutron diffraction and crystallographic data support an iron(IV)-hydroxo formulation, whereas Mössbauer,… read more here.
Keywords: spectroscopy; spectroscopy ascorbate; structure spectroscopy; correlating structure ... See more keywords
Structure, spectroscopy and LD end-pumped laser performance of Er,Pr:LuYSGG crystal operated at ~2.8 μm
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DOI: 10.1039/d4ce00289j
Abstract: We demonstrate the structure, spectroscopy, and laser performance of Er3+ and Pr3+ co-doped LuYSGG crystal grown by the Cz method. The XRD result shows that it belongs to the cubic... read more here.
Keywords: spectroscopy; luysgg crystal; laser performance; structure spectroscopy ... See more keywords