… The results also showed that the water molecules around An4… of the water ligand. This highly
ordered structure of coordinated … In summary, the results of the simulations were consistent …

… The Zn2+ and water molecules pre-intercalated into the interlayer served as pillars to
maintain the crystal structure and increase the interplanar spacing, leading to high structural …

… stability is discussed, under the simulation condition of constant temperature and constant
… molecular displacement and interaction energy is analyzed through molecular simulation. …

… In addition, we summarize the theoretical simulation methods of electrochemical interface
and their applications in exploring HOR/HER mechanism. In-depth theoretical simulation of …

… database by molecular docking and the binding models between the inhibitor and 14-3-3σ
were understood by molecular dynamics simulations. The binding free energy of inhibitor/4-3-…

… Furthermore, based on the molecular dynamics(MD)simulation, the interfacial models of
aggregate oxide, asphalt and water were established. The relative molecular weight of …

… energy. Therefore, semiconductor photocatalysts play a key role in transforming sunlight and
water to hydrogen energy. … -prepared samples for water splitting under simulated solar light …

… Peptide-based supramolecular colloids have ordered molecular arrangements and regular
structures, with characteristics of both traditional colloids and supramolecular systems. …

… energies and also reduces anthropogenic CO2 emissions 11–14. However, the chemical
inert of CO2 molecule … simulations were performed by Vienna ab-initio simulation package (…