In this work,we performed period Density Functional Theory calculations to explore reactive pathways of ethanol to catalytically form 1,3-butadiene on ZrO2
Based on molecular dynamics(MD)simulations for rapid solidification processes of liquid silver,the energetics,chemical stability and electronic structures o
Chemokine receptors(CRs)have long been druggable targets for the treatment of inflammatory diseases and HIV-1 infection.As a powerful technique,virtual scre
In the work,antioxidants 6PPD,7PPD,and OPPD were chosen to study the factors influencing the antioxidants for the thermal-oxidative aging of natural rubber(
Gemcitabine(GTB)is a nucleoside drug used in chemotherapy for various carcinomas.In order to know why does GTB have good thermal stability,and to further un
The Ca element in fluorapatite(Ca10F2(PO4)6)is often replaced by rare earth elements(REEs),such as lanthanum(La)and yttrium(Y),which makes the phosphate ore