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8(19) molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach
(Springer, 2021-02-01)
The present work analyzes the electronic and molecular properties of the 8(19) ([Fe(II)(4)]Cl) and metal-free knot ligand complexes obtained from X-ray crystal structure of molecular 8(19) knot complex [Fe(II)(4)(PF6)(7)]Cl. ...
Synthesis, characterization, X-ray crystal structure and DFT calculations of 4-([2,2':6',2''-terpyridin]- 4'-yl)phenol
(Universidad Nacional de Colombia - Sede Bogotá - Facultad de Ciencias - Departamento de Química, 2018-01-01)
The synthesis of new terpyridine (Tpy) derivatives has been subject of extensive research due to its potential as functional materials for solar energy conversion, among other applications. In this contribution, the ...
A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
(Elsevier Science, 2018-03)
The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the ...
Estudo teórico das propriedades eletrônicas do dímero de DTS-TPD com ênfase nas superfícies de energia potencial dos estados fundamental e excitados Singlete em função de três ângulos de torção
(Universidade Federal do Rio de JaneiroBrasilInstituto de QuímicaUFRJ, 2019)
The Chromophore Structure of the Cyanobacterial Phytochrome Cph1 As Predicted by Time-Dependent Density Functional Theory
(AMER CHEMICAL SOC, 2008-12-25)
The UV-vis absorption spectra of the photoreceptor chromophores biliverdin (BV) in the ZZZssa conformation and the phycocyanobilin (PCB) with conformations ZZZssa and ZZZasa have been investigated by means of time-dependent ...
Computational Investigation on Series of Metal-Free Sensitizers in Tetrahydroquinoline with Different π-spacer Groups for DSSCs
(2019-04-16)
Dye-sensitized solar cells (DSSCs) have considerable attention to the academic and industrial community. Because, it makes solar energy efficient and cost effective to harness. DSSCs is one of the important roles in the ...
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics
(2018-09-01)
Recently, the diblock co-oligomers concept, a new design method to obtain conjugated organic compounds for varied applications in photovoltaics was proposed. These materials combines the interesting properties of extended ...