A new binuclear Zn~Ⅱ coordination complex,Zn_2(bta)(phen)_2(Cl)_3(1,Hbta = 2-(1Hbenzotriazol-1-yl)acetic acid and phen = 1,10-phenanthroline),has been synthesi
The kinetics and mechanisms of H abstraction reaction between isoflurane and a Cl atom have been investigated using DFT and G3(MP2) methods of theory. The geome
In the present work,the behavior of folic acid(FA) molecule adsorbed onto single-walled carbon nanotube(SWCNT) was examined using the DFT-B3LYP/6-31G* level.In orde