Zobrazeno 1 - 10
of 893
pro vyhledávání: '"Excited electronic state"'
Publikováno v:
Chemistry; Volume 4; Issue 2; Pages: 329-344
RIUMA. Repositorio Institucional de la Universidad de Málaga
instname
RIUMA. Repositorio Institucional de la Universidad de Málaga
instname
Quinoidal oligothiophenes have received considerable attention as interesting platforms with remarkable amphoteric redox behavior associated with their diradical character increasing with the conjugation lengths. In this work, we considered a family
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07c56d52f44a8220e83af00e0503fa22
https://doi.org/10.3390/chemistry4020025
https://doi.org/10.3390/chemistry4020025
Publikováno v:
Kinetics and Catalysis. 62:472-478
The rate constants of the interactions of chromium atoms with molecular oxygen through recombination Cr + O2 + M → CrO2 + M (I) and exchange Cr + O2 → CrO + O (II) were determined by a new method for treatment of experimental data. The results, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb67b5b54d8700921008a23e5c5ba853
https://doi.org/10.1134/s002315842104011x
https://doi.org/10.1134/s002315842104011x
Autor:
Lukas Muechler, Danis I. Badrtdinov, Alexander Hampel, Jennifer Cano, Malte Rösner, Cyrus E. Dreyer
Publikováno v:
Physical Review B
Physical Review B, 105, 23, pp. 1-19
Physical Review B, 105, 1-19
Physical Review B, 105, 23, pp. 1-19
Physical Review B, 105, 1-19
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge for computat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79afb8ebe7b2e649ee31401390aba241
https://doi.org/10.1103/physrevb.105.235104
https://doi.org/10.1103/physrevb.105.235104
Publikováno v:
Russian Physics Journal. 63:1359-1362
The paper is devoted to time-resolved studies of human hemoglobin, including excited electronic states and relaxation processes, quantum yield and dissociation electronic state, geminate rebinding stages and O2 escape from the protein matrix to a sol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b90fcbf425f8ec716d087f046de29d4
https://doi.org/10.1007/s11182-020-02178-1
https://doi.org/10.1007/s11182-020-02178-1
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation. 16:6968-6982
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well as the max
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f312222ae9f45c4f5795836ed090e50
https://doi.org/10.1021/acs.jctc.0c00597
https://doi.org/10.1021/acs.jctc.0c00597
Publikováno v:
Journal of Porphyrins and Phthalocyanines. 24:1146-1154
The geometrical and electronic structures of iron and cobalt metal complexes of porphyrazine and tetra(1,2,5-thiadiazole)porphyrazine in ground and low-lying excited electronic states were determined by DFT calculations and the complete active space
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1959444ddaf3180a9bab743cb781a07f
https://doi.org/10.1142/s1088424620500285
https://doi.org/10.1142/s1088424620500285
Publikováno v:
The Journal of Physical Chemistry B. 124:4293-4302
Relaxation pathways of upper excited electronic states of malachite green (MG) in ethanol and in films are studied by steady-state and time-resolved spectroscopic techniques. In contrast to ethanol, where MG emits weak short-lived spectrally well sep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7744424a2e69d1970f2b36edf30f5c8a
https://doi.org/10.1021/acs.jpcb.0c01737
https://doi.org/10.1021/acs.jpcb.0c01737
Publikováno v:
The Journal of Physical Chemistry C. 124:13511-13524
The formation of long-lived triplet excited electronic states has important ramifications for conjugated organic materials used in optoelectronic devices. In the case of polymers, unravelling vario...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b409f6c67f6168a7a0a339ea3315b299
https://doi.org/10.1021/acs.jpcc.0c01696
https://doi.org/10.1021/acs.jpcc.0c01696
Publikováno v:
Angewandte Chemie (International Ed. in English)
Presented here is that isolated, long‐lived electronic states of ReC+ serve as the root cause for distinctly different reactivities of this diatomic ion in the thermal activation of dihydrogen. Detailed high‐level quantum chemical calculations su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16bbc6e1f01a5cf2c2a3fc858b9c19f2
https://doi.org/10.1002/anie.202001599
https://doi.org/10.1002/anie.202001599