Title: Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality
Abstract:Abstract 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 playin...Abstract 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 .Read More