The front cover artwork is provided by the groups of Prof. Zhijun Xu at Nanjing Tech University and Prof. Yang Yang at Haverford College. The image shows the surface‐bound water layers playing a crucial role in determining the accuracy and efficiency of the adsorption free energy calculations, especially at the region close to the surface. Read the full text of the Article at 10.1002/cphc.201701241. “Three well‐established computational algorithms are systemically compared and evaluated to compute the adsorption free energy of small molecules on two representative surfaces. The results clearly demonstrate that the characteristics of studied interfacial systems have crucial effects on the accuracy and efficiency…” This and more about the story behind the front cover can be found in the Article at 10.1002/cphc.201701241.