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Страница 1 от 22 полученные результаты
Thiophene, a sulfur-containing heterocyclic hydrocarbon, causes widespread neuronal degeneration in rats.
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Thiophene is a sulfur-containing heterocyclic hydrocarbon that has been detected in a number of environmental sources as various derivatives. Previous studies with rats have shown that thiophene induces selective degeneration of granule cells in the cerebellum, as observed with methyl mercury. To
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing.
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The fast and slow components of the relaxation of photoexcited thiophene have been investigated by means of SHARC (surface hopping including arbitrary couplings) molecular dynamics based on multiconfiguration electronic structure calculations. Triplet states are included to ascertain their role in
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene.
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We present surface hopping dynamics on potential energy surfaces resulting from the spin-orbit splitting, i.e., surfaces corresponding to the eigenstates of the total electronic Hamiltonian including the spin-orbit coupling. In this approach, difficulties arise because of random phases of degenerate
Preparation, Spectroscopic Characterization and Theoretical Study of a Three-Dimensional Conjugated 70 π-Electron Thiophene 6-mer Radical Cation π-Dimer.
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A radical cation, generated from an extended π-conjugated thiophene 6-mer composed of four ethynylene-thienylene and two vinylene-thienylene units, was observed to form a stable three-dimensional π-dimer containing 70 π-electrons. The π-dimer prepared in solution was investigated by using magnetic
Thiophene is toxic to cerebellar granule cells in culture after bioactivation by rat liver enzymes.
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Several compounds that are not neurotoxic by themselves can cause toxic effects in vivo after enzymatic bioactivation. Thiophene is an industrial solvent known to produce degeneration primarily of the granule cells in the cerebellum when administered to animals in vivo. The mechanism for thiophene
Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes.
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The adiabatic transition energies from the lowest triplet states of four Europium tris β-diketonate/phenantroline complexes have been determined in vacuo and in dicholomethane solution by the ΔSCF approach at the density functional theory level, using the PBE1PBE and the CAM-B3LYP hybrid
Highly efficient organic light emitting diodes formed by solution processed red emitters with evaporated blue common layer structure.
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We prepared highly-efficient solution-processed red phosphorescent organic light emitting diodes (PHOLEDs) with a blue common layer structure that can reasonably confine the triplet excitons inside of the red emission layer (EML) with the assistance of a bipolar exciton blocking layer. The red
Influences of Structural Modification of S, N-Hexacenes on the Morphology and OFET Characteristics.
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Although chemical modifications on conjugated molecules are widely applied for the purpose of improving processability and device performances, the effect of the modification was far less investigated. Here, five S, N-hexacenes are studied to reveal the influences of (1) the lateral alkyl chain, (2)
Figure-eight tetrathiaoctaphyrin and dihydrotetrathiaoctaphyrin.
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The acid-catalyzed condensation of pyrrole and 2,5-bis(p-tolylhydroxymethyl)thiophene yields two novel giant heteroporphyrins: 5,10,15,20,25,30, 35,40-octa(p-tolyl)-41,43,45,47-tetrathia[36]octaphyrin(1.1.1.1.1.1.1.1) (S4OP) and
Probing effects of molecular conformation on the electronic and charge transport properties in two- and three-dimensional small molecule hole-transporting materials: a theoretical investigation.
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Thiophene/benzene-fused π-conjugated systems are normally employed as the core units of two- and three-dimensionally expanded small molecule hole-transporting materials (HTMs) to improve their electronic and charge transport properties, whereas comparison studies between two-dimensional and
Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene.
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We present a nonadiabatic dynamics study concerning the subpicosecond relaxation of excited states in dimeric and trimeric thiophene chains. The influence of the triplet states in the overall process is, for the first time, taken into account by explicitly including spin-orbit couplings and hence
Ring opening of 2,5-didehydrothiophene: structures and rearrangements of C4H2S isomers.
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Electronic structures and rearrangement pathways of several C4H2S isomers are computationally investigated by methods based on coupled cluster theory and density functional theory. Six singlet C4H2S isomers lie within ca. 30 kcal/mol above butatrienethione (6), the apparent global minimum.
Role of the Dark 2Ag State in Donor-Acceptor Copolymers as a Pathway for Singlet Fission: A DMRG Study.
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The mechanism of intramolecular singlet fission in donor-acceptor-type copolymers, especially the role of the dark 2Ag state, is not so clear. In this Letter, the electronic structure of the benzodithiophene (B)-thiophene-1,1-dioxide (TDO) copolymer is calculated by density matrix renormalization
Mapping fullerene crystallization in a photovoltaic blend: an electron tomography study.
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The formation of fullerene crystals represents a major degradation pathway of polymer/fullerene bulk-heterojunction thin films that inexorably deteriorates their photovoltaic performance. Currently no tools exist that reveal the origin of fullerene crystal formation vertically through the film.
Scalable Orbital Tuning of the 1,3-Diphosphacyclobutane-2,4-diyl Unit of Singlet Biradicaloid
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The phosphino groups in 1,3-diphosphacyclobutane-2,4-diyl in the singlet biradicaloid play important roles in determining the physicochemical characteristics of the particular open-shell phosphorus heterocycles. Herein, we demonstrate that the introduction of para-substituted phenyl groups to the
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