Titlebook: ;

synchronous

Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb , alloys,gaps are opened by hydrogenation for . in the whole range from 0 to 1, while their nature and values can be tuned by .. When . is ≥ 0.7, the gap turns into indirect (from Γ to M). For all the computed compositions, the two kinds of energy differences between valence band and conduction band, Γ – Γ a

凝視

CLEFT

,Testing exchange – correlation functionals at fractional electron numbers,unction should be constant within the region between integers. In practical calculations with commonly used approximate functionals , results deviate from these ideal conditions. Four indicators are defi ned here to measure such deviations: from the global and local linearity condition, and from the

voluble

,Stereoselective inclusion mechanism of ketoprofen into β -cyclodextrin: insights from molecular dynolecular chemistry, biology and pharmacy. In this work, the chiral recognition ability of β -cyclodextrin to one of nonsteroidal anti-infl ammatory drugs, ketoprofen, has been systematically investigated using molecular dynamics and free energy simulation methods. The . - and . -enantiomers of ketop

HAUNT

State-to-state quantum dynamics of the , reaction,ethod. This reaction is barrierless and has two deep wells corresponding to the CCN and CNC species, respectively. The numerous oscillations in reaction probabilities and highly excited ro - vibrational states of the product CN refl ect the large exothermicity of the reaction and the feature of the

性學(xué)院

acetylcholine

oxidant

GUILT

察覺(jué)

Electrostatic potentials of camptothecin and its analogues,esulted changes in the stability and the electrostatic potential around the main frame of CPT were performed by the density functional theory. The results of present study indicate that the stability of the close-ring lactone form of CPT and homocamptothecin ( hCPT ) is similar to their open-ring hy