Water adsorption and decomposition on the Co(0001)surface has been systematically studied by spin-polarized density functional theory(DFT)calculations carri
Currently,anticoagulants would be used to prevent thrombosis.Thrombin is an effector enzyme for haemostasis and thrombosis.We designed a direct thrombin inh
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