Adel Daoud^1,2,3,4,*, Ali Cheknane², Jean Michel Nunzi^3,4, Afak Meftah¹

FDMP-Fluid Dynamics & Materials Processing, Vol.18, No.6, pp. 1569-1579, 2022, DOI:10.32604/fdmp.2022.022091

Abstract A solubility model for Merocyanine-540 dye together with the interface's electron transfer kinetics of MC-540/TiO₂ has been investigated (Merocyanine 540-based dye has been used effectively in dye-sensitized solar cells). The highest absorption peaks were recorded at 489 nm and 493 nm in Water and Ethanol solvent, versus the vacuum phase which yielded 495 nm (associated with a modest electron injection-free energy value (ΔGinj) of -2.34 eV for both Water and Ethanol solvents). The time-dependent density functional theory (TD-DFT) method approach has been applied in this simulation. Additionally, the electronic structure and simulated UV-Vis spectra of the dye in different solvents… More > Graphic Abstract

MINGHAO LI¹, YOULI QIU², WENHUI ZHANG¹, RUIHAO SUN¹, MEIJIN DU¹, LUZE YANG³, YU LI^1,*

BIOCELL, Vol.44, No.2, pp. 247-255, 2020, DOI:10.32604/biocell.2020.08835

Abstract While phthalate acid esters (PAEs) cannot fluoresce alone, they can be detected by fluorescence spectroscopy after chelation with bovine serum albumin (BSA). In this study, the types of amino acid residues at the active site of PAEs chelated with BSA were determined using molecular docking technology. A modification scheme of BSA with higher detection sensitivity fluorescence spectroscopy for PAEs was proposed based on the docking results and constructed for a novel BSA structure with a higher detection sensitivity of fluorescence spectroscopy using a homologous modeling method. Density functional theory (DFT) was employed to explore the influence before and after BSA… More >

Nobuko Ohba, Shuji Ogata

The International Conference on Computational & Experimental Engineering and Sciences, Vol.19, No.3, pp. 77-78, 2011, DOI:10.3970/icces.2011.019.077

Abstract We have been developing the concurrent-type, hybrid quantum-classical simulation scheme for various atomic processes at liquid-solid interfaces [1]. In this scheme, the density-functional theory (DFT) method is applied to the "quantum" region to calculate the electronic structure; while the semi-empirical inter-atomic potential, to the "classical" region. In this talk we review its recent developments both from methodology and application viewpoints.
In the hybrid simulation, the DFT method that is applied at each time-step to a cluster of typically a hundred atoms (i.e., the QM region) consumes most of the computation power. It is highly desirable to develop a less… More >