Add to ORKGA theoretical study of metalloporphyrin complexes has been performed based on electronic transition and values of band gap. Porphyrin doped with Cu, Ag, and Au with two conformation model
[[abstract]]The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimi...
The electronic structure and spectra of a family of nickel porphyrin complexes are analyzed using ap...
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni complexes o...
International audienceA theoretical study of metalloporphyrins molecules (OEP) M (CH 3) (M=Al, Ga, I...
The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and...
Study of substituent effect on properties of platinum(II) porphyrin had been performed using DFT met...
Density functional theory (DFT) method was carried out to investigate the molecular interaction betw...
The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and...
A fluorescent sensor based on metalloporphyrin was developed for trimethylamine (TMA) evaluation. De...
The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited...
We present a theoretical investigation of copper complexes with potential applications as sensitizer...
Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, ...
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni complexes o...
We use time-dependent density functional theory methods to discuss the absorption spectra, electroni...
The most stable of metal-mediated uracil base pair complexes were determined. Method was used densit...
[[abstract]]The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimi...
The electronic structure and spectra of a family of nickel porphyrin complexes are analyzed using ap...
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni complexes o...
International audienceA theoretical study of metalloporphyrins molecules (OEP) M (CH 3) (M=Al, Ga, I...
The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and...
Study of substituent effect on properties of platinum(II) porphyrin had been performed using DFT met...
Density functional theory (DFT) method was carried out to investigate the molecular interaction betw...
The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and...
A fluorescent sensor based on metalloporphyrin was developed for trimethylamine (TMA) evaluation. De...
The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited...
We present a theoretical investigation of copper complexes with potential applications as sensitizer...
Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, ...
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni complexes o...
We use time-dependent density functional theory methods to discuss the absorption spectra, electroni...
The most stable of metal-mediated uracil base pair complexes were determined. Method was used densit...
[[abstract]]The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimi...
The electronic structure and spectra of a family of nickel porphyrin complexes are analyzed using ap...
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni complexes o...