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RISPreparation of cocrystal nanofibres of cobalt octaethylporphyrin and tetracyanoquinodimethane with good photoresponse
NBO Analysis on the Phosphorylated Peptide and Zn-DPA Complex as a Biosensor
Dipicolylaminoligand(DPA)isoneofthemostcommonlyemployedligandsinchemosensors,providingatridentateligandwiththreenitrogendonors,whichisselectivetoZn(II)[1].Theoreticalstudiesplayanimportantroleinthedesignandimprovementoft ...
Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study
to the complexation process, ionization potential (IP) and electron affinity (EA) values decrease which confirms the electron migration from the anions to the RCs. Natural bond orbital (NBO) analysis indicates that charge transfer occurs from the anions to the RCs due...
Optoelectronic properties and energy conversion of organic dye-based solar cells: Molecular approach
results show that the charge transfer processes and final
efficiency of the studied DSSCs are strongly affected by the molecular
properties and polarizability of the sensitizers under the incident radiation. A
decrease in the electrophilicity...
Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells: From dynamics to kinetics of the photovoltaic processes
improve their photovoltaic properties. Porphyrin dimers have a greater charge transfer distance in comparison to the monomers. However, they show less energy conversion efficiency, which may be related to the quenching of the interporphyrin charge transfer...
A theoretical study of intramolecular H‒ bonding and metal‒ ligand interactions in some complexes with bicyclic guanidine ligands
in complexes with longer M Cl and M Nimine bonds and shorter H⋯Cl bond, and vice versa that confirms the shortest and longest HBs in 4 and 3, respectively. These results agree with the second–order perturbation energies obtained by NBO analysis within charge...
DFT Study on CO2 Absorption by a New Generation of Ionic Liquids
New generation of ionic liquids (ILs) based on 1,8-diazobicylo [5,4,0] undec-7-ene, (DBU), is applied
as the solvent in organic reactions [1]. In this work, by using a theoretical procedure, we investigated
four ...
Charge transfer processes in dye-sensitized solar cells based on flavonoid derivatives: A computational study
In this work, we have theoretically investigated electronic properties of flavonoid derivatives
as the photosensitizers in natural dye-sensitized solar cells (NDSSCs) and described charge
transfer dynamic of ...