Ab initio molecular dynamics simulations reveal the structures,states and dynamics of the excess dielectron(e2 2–)in liquid methylamine in singlet-and trip
In this work,we present an ab initio molecular dynamics simulation study on the interaction of an excess electron(EE)with histidine in its neutral or slight
We used ab initio molecular dynamics simulations combined with quantum chemical calculations to explore the electron solvation in aqueous proline solutions
We design two couples of nitroxy-pyrazinyl-nitroxy diradicals in which two nitroxy radical groups are connected to a redox-active pyrazinyl coupler in the p
Amyloid peptide(Aβ)is the key to develop AD.Experiment has confirmed that different pH influences directly the aggregation1 and morphology2 of β-Amyloid T
Electronic structures of zigzag(n,0),armchair(n,n),and chiral(n,m)α-graphyne nanotubes(αGNTs)with n = 2-7were investigated with density functional tight b
Multiple-cation compounds always show more desirable properties than that of mono-metallic compounds in the field of the controllable dehydrogenation as hyd
Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1.Here,we select the experimental