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The worldwide combustion of fossils produces anthropogenic CO2, which has deleterious effects on global climate patterns. An ideal solution is to develop high‐performance CO2 capture and utilization technologies that can convert CO2 into commercial products by means of electrocatalytic reduction...
Stabilizing single‐atom metal catalysts with carbon materials and utilizing their synergistic effect remains challenging due to weak interactions between carbon‐based supports and metals. Density functional theory (DFT) calculations indicate that a single Ru atom was supported on a wide range of...
Mesoscale simulations are performed to investigate the phase behavior of double‐tail lipid bilayers as a function of temperature and head‐group interaction. Depending on the lipid structure, the simulations reproduce the experimental phase diagrams including the interdigitated structure found in...
A novel Monte Carlo model for the simulation of sintering processes is introduced. Different from previous models, local interface curvature is considered in the acceptance of diffusion steps. This enables the investigation of the effects of interface energies on the sintering process. Sintering...
Geometries and electronic properties of sphere‐like (InN)2n (n = 6–27, 45, 54) nanoclusters are investigated by using density functional theory with the gradient corrected PBE functional and with relativistic effect being taken into account. Interestingly, with increasing the size of...
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