All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit Solvents.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00631
Abstract: Direct all-atom simulation of nonadiabatic dynamics in disordered condensed phases like liquid solutions and amorphous solids has been challenging. The first all-atom simulation of the photoinduced charge-transfer dynamics of a prototypical organic photovoltaic carotenoid-porphyrin-C60 molecular… read more here.
Keywords: nonadiabatic dynamics; photoinduced charge; charge transfer; organic photovoltaic ... See more keywords
Modulating Photoinduced Charge Separation in Metal–Azolate Frameworks
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c09328
Abstract: Effective separation of photogenerated charge carriers can bring about long-lived photoexcited states. Here, we calculate the electronic and optical properties of four pyrazolate-based metal–azolat... read more here.
Keywords: separation metal; photoinduced charge; separation; modulating photoinduced ... See more keywords
Photoinduced Charge Transfer in Push/Pull Systems of Two-Photon Absorption
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01482
Abstract: A series of stilbene derivatives have been constructed by modifying the stilbene systems with different H, CN, NH2, NMe2, and NO2 groups. In a vacuum, it was found that a redshift in the ultraviolet–visible spectrum… read more here.
Keywords: photoinduced charge; two photon; transfer push; photon absorption ... See more keywords
Selective photoinduced charge separation in perylenediimide-pillar[5]arene rotaxanes
Sign Up to like & getrecommendations! Published in 2022 at "Nature Communications"
DOI: 10.1038/s41467-022-28022-3
Abstract: The ability to control photoinduced charge transfer within molecules represents a major challenge requiring precise control of the relative positioning and orientation of donor and acceptor groups. Here we show that such photoinduced charge transfer… read more here.
Keywords: charge separation; photoinduced charge; transfer; pillar arene ... See more keywords
Occurrence of photoinduced charge separation by the modulation of the electronic coupling between pyrene dimers and chemically converted graphenes.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical communications"
DOI: 10.1039/c6cc07985g
Abstract: The photoexcitation of the pyrene dimer on graphene resulted in the final formation of a charge-separated state following an exciplex formation, while that of the pyrene monomer on graphene generated the corresponding exciplex solely due… read more here.
Keywords: photoinduced charge; occurrence photoinduced; electronic coupling; coupling pyrene ... See more keywords
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d2fd00015f
Abstract: In this paper we study the out-of-equilibrium dynamics associated with photoinduced charge-transfer (CT) in cyanide-bridged Co-Fe Prussian blue analogue nanocrystals. In these coordination networks, the structural trapping of the photoinduced CT polaron involves local electronic… read more here.
Keywords: blue analogue; photoinduced charge; charge transfer; analogue nanocrystals ... See more keywords