Hydrogen adsorption mechanism into MOF-5, a porous metal-organic framework (MOF) has been studied by density functional theory calculation.
The fundamental reaction mechanism for the dehydration process catalyzed by type I dehydroquinate dehydratase from Gram-negative Salmonella enterica has been studied by density functional theory calculations.
Two-photon absorption properties of a push-pull molecule and its covalent dimers have been studied by density functional response theory in combination with polarizable continuum model.
The possible reaction mechanisms for the thermal decomposition of Zn[ iPr 2PSSe]2 precursor and its species in the gas phase has been studied by density functional theory calculation at the M06/LACVP∗ level.
The adsorption and diffusion of benzene, hexafluorinated benzene, perylene, perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimide (PTCDI) and perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) on graphene has been studied by density functional means on a generalized gradient approximation level, including a semi-empirical correction to account for dispersive forces.
A series of [M diimine)(dithiolate)] complexes of general formula [M bpy)(dithiolate)] {bpy = 2,2′-bipyridine dithiolate = 1,2,2′-bipyridine dithiolate), 3,4-toluenedithiolate (tdt2−) and 4-cyanobenzene-1,2-dithiolate (cbdt2−); M = Ni(II), Pd(II) and Pt(II)} have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations.
The geometry and piezoelectric properties of chain in PVDF under different electric fields are studied by density functional theory (DFT).
The sensing mechanism was studied by density functional theory (DFT), which reveals that the amine-responsive fluorescence can be ascribed to the weakened ICT effect.
The adsorption of carboxylic acids (CA) on the Zn ZnO(0 0 0 1) surface was studied by density functional theory including dispersion forces (DFT + D) calculations.
The geometries, electronic structures, and electronic absorption spectra of these dyes before and after binding to TiO2 are studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT).
Moreover, the underlying mechanism of the restacking effect of caterpillar-like graphene on immobilizing the soluble lithium polysulfides was studied by density functional theory (DFT), which clearly explained how the graphene immobilized the soluble lithium polysulfides by the restacking effect.
