Langevin dynamics is a typical thermostat for canonical MD simulations.Various schemes may be proposed for numerical integration of the Langevin equation.Accuracy and efficiency of the simulation stro
Quantum chemical method has been employed to study the interaction between bismuth ion and H2O/CO2 molecules on B3LYP level in the reaction system of the BiOX(X=F,Cl,Br and I)photocatalytical reductio
The B3LYP/6-31+G(d)method of density functional theory(DFT)was used to study thermodynamic properties.The heat of formation(HOF)and calculated density were estimated to evaluate the detonation propert
Improving the catalytic selectivity of Pd catalysts is of key importance for various industrial processes.Given the unique properties of single-atom catalysts(SAC),isolation of contiguous Pd atoms int
The ZnO|ZrO2(or ZnO|YSZ)interfaces are of widely interests in experiments,however,the study on their adhesive strength is rare.Works of separation for(0001)ZnO|(111)ZrO2 interfaces have been investiga