Using density functional theory(DFT),we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of(bis-2BB)PdBr2 complexes(bis-2BB is the derivatives of bis-2-bo
The interactions between ceria nanoparticle(CNP)and water are investigated with density functional theory.Different sets of calculations are performed based on generalized-gradient approximations GGA-
One area of particular importance research in many areas of chemistry and biology science is the study of intermolecular non-covalent interactions.Density functional theory(DFT)methods have been prove
The binding energy of charge-transfer(CT)state at the pi-conjugated donor-acceptor(DA)interaction plays a key role in controlling the efficient of exciton dissociation to form free mobile charge carri
The potential of 23 superhalogen anions of halogen-free structures as high-performance electrolyte of Li-ion batteries is theoretically explored here.According to high-level ab initio results at the C
We designed a series of 27 complexes consisting of superhalogens(MgnCl2n+1)and Br(o)nsted acid(HX,X=F,Cl,Br),which were systemically investigated via high-level ab initio and DFT calculations.
A new Static-Dynamic-Static second order perturbation theory(SDSPT2)[1] based multi-reference Correlation computations have been implemented with the involvements of Graphical Uni tary Group Approach(
By applying first-principles method based on density functional theory combined with non-equilibrium Greens function(NEGF),we study the effect of torsion angle on the electronic transport properties o