Ganglong Cui

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Photoinduced reactions of ruthenium complexes with molecular oxygen have attracted a lot of experimental attention; however, the reaction mechanism remains elusive. In this work, we have used the density functional theory method to scrutinize the visible-light induced photooxidation mechanism of the ruthenium complex [Ru(II)-(bpy)2 (TMBiimH2 )](2+) (bpy: 2,(More)
Electronic structure calculations and nonadiabatic dynamics simulations (more than 2000 trajectories) are used to explore the Z-E photoisomerization mechanism and excited-state decay dynamics of two arylazopyrazole photoswitches. Two chiral S1 /S0 conical intersections with associated enantiomeric S1 relaxation paths that are barrierless and efficient(More)
The chemical locking of the central single bond in core chromophores of green fluorescent proteins (GFPs) influences their excited-state behavior in a distinct manner. Experimentally, it significantly enhances the fluorescence quantum yield of GFP chromophores with an ortho-hydroxyl group, while it has almost no effect on the photophysics of GFP(More)
Malachite green is a typical triphenylmethane dye widely used in fundamental and industrial research; however, its excited-state relaxation dynamics remains elusive. In this work we simulate its photodynamics from the S2 and S1 states using the fewest-switches surface-hopping scheme. In the S2 photodynamics, the system first relaxes to the S2 minimum, which(More)
Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic(More)
Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling(More)
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