A literature survey was conducted on herbs, their preparations and ingredients with reported liver protection activities, in which a total of 274 different species and hundreds of active ingredients have been examined. These ingredients can be roughly classified into two categories according to their activities: (1) the main ingredients, such as silybin, osthole, coumarin, glycyrrhizin, saikosa...

Using photoelectron spectroscopy and first principles molecular orbital calculations, we report the first observation of an abrupt change in the electronic structure of W4O m (m6 6) clusters at m 1⁄4 5 which is well below the bulk stoichiometric composition of tungsten oxide (WO3). The signature of this onset is established from an anomalous increase in the vertical detachment energies (VDE), a...

Studies using ultraviolet photoelectron spectroscopy (UPS) and density functional theory (DFT) demonstrate that M4X6 (M = W, Mo and X = O, S) clusters show large gaps (about 2 eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), indicative of their high stability and chemical inertness. In particular, W4O6 has a lower symmetry and a large...

We investigated the electronic properties of N(5)-ethyl flavinium perchlorate (Et-Fl(+)) and compared them to those of its parent compound, 3-methyllumiflavin (Fl). Absorption and fluorescence spectra of Fl and Et-Fl(+) exhibit similar spectral features, but the absorption energy of Et-Fl(+) is substantially lower than that of Fl. We calculated the absorption signatures of Fl and Et-Fl(+) using...

Organic solar cells (OSCs) offer the possibility of harnessing the sun's ubiquitous energy in a low-cost, environmentally friendly and renewable manner. OSCs based on small molecule semiconductors (SMOSCs)--have made a substantial improvement in recent years and are now achieving power conversion efficiencies (PCEs) that match those achieved for polymer:fullerene OSCs. To date, all efficient SM...

Theoretical studies have been carried out to investigate the unusual reactivity of Ag15 + cations with oxygen. Our previous work has shown that the reactivity of free metal clusters with oxygen entails a spin excitation that causes reduced reactivity in clusters with filled electronic shells and large HOMO-LUMO gaps. Earlier experiments on Ag15 + have shown that the cluster exhibits remarkable ...

Here, we report the bulk synthesis of [FeII(BMBIK)Cl2] bearing the redox noninnocent bis(methylbenzimidazolyl)ketone (BMBIK) ligand and the synthesis of the similar complex [FeI(BMBIK)]+ on a Au(111) surface using lateral manipulation at the atomic level. Cyclic voltammetry and scanning tunneling spectroscopy are shown to be useful techniques to compare the coordination compound in solution wit...

The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using time-dependent DFT (TD-DFT). The adsorptions of these dyes on TiO(2) anatase (101) were carried ou...

We studied the adsorption of 4,4'-dithiodipyridine (PySSPy) on Au(111) under ultra-high vacuum conditions and at low-temperature both experimentally by means of scanning tunneling microscopy and spectroscopy (STM and STS), and theoretically by density functional theory (DFT). We find PySSPy molecules – characterized by their elongated appearance in STM – assembled in islands which reside exclus...

Terthiophene (3T) molecules adsorbed on herringbone (HB) reconstructed Au(111) surfaces in the low coverage regime were investigated by means of low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS) under ultra-high vacuum conditions. The 3T molecules adsorb preferentially in fcc regions of the HB reconstruction with their longer axis oriented perpendicular to the soliton w...