where e is the elemental charge and h is Planck's constant. For more details on the method As described in the Introduction, alkanemonothiol monolayers on Au(111) surfaces are an experimentally and theoretically well studied system. Therefore, alkanemonothiol SAMs can be used as a good reference for parameterizing force fields and testing their performance. Bae and Aikens, who parameterized the force field used in this work based on density functional theory data, also used alkanemonothiolate surfaces as a reference system. In their work, they already showed that alkanemonothiolate SAMs can be simulated with good accuracy.