In the last decade,great attention has focused on LaAlO3/SrTiO3(LAO/STO) interface andmany unexpected and novel properties are revealed [1].Of particular importance to thesurfaces and interfaces for r
A benchmark DFT study of 17 XC functionals were performed on different types of superhalogens1,2 with high-level CCSD(T)results as the reference.3 The superhalogens selected here cover the ranges from
According to Sabatier principle,12 13 5 6 7 8 9 10 11 4a 1 2 3 4 should be zero,under this condition the overall reaction has the maximum rate.We analyzed the influence on HER activity by metal M(M =
The equation of state(EOS)from virial expansion(VE)is used in this work to pave the way for determining the fugacity coefficients of the hydrogen fluid at arbitrary temperature and pressure.The fugaci
In this work,the solvation free energies of the molecules in the 4th Statistical Assessment of the Modeling of Proteins and Ligands(SAMPL4)have been calculated.The sampling of phase space is carried o
The selective inhibition for JAK2 over the other JAK family kinases(JAK1,JAK3 and TYK2),avoiding the side effects effectively,has shared an immense challenge due to the high conservatism.In this paper
1,1-二氨基-2,2-二硝基乙烯,俗称FOX-7,是钝感高能炸药的理想组分.本文通过分子动力学模拟研究了FOX-7 在真空及环己酮,乙酸中的晶体形貌.首先利用晶体生长的附着能(AE)模型确定FOX-7(单斜晶系12 135 67 8 9 10 114a 1 2 3 4 空间群Z =4,a =6.9396(Α),b = 6.6374(Α),c =11.3406(Α),β = 90.611°)在真空
Density functional theory(DFT)calculations were used to study the mechanisms for hydrogenation of biomass-derived levulinic acid(LA)to γ-valerolactone(GVL)catalyzed by PNP-ligated(PNP = 2,6-bis(di-ter
We introduce the work of multiscale simulation of biomolecules,including two aspects:(1)QM/MM simulation of spectra of GTP in Ras protein.Ras protein has the catalytic activity of hydrolyzing the guan
Nasopharyngeal carcinoma is one of the most common malignancies in the south of China.In this study,we adopted a metabolomic method to investigate the metabolic disorders in NPC and evaluate the effec