Free energy 4 Molecular dynamics 4 Umbrella sampling Activation barriers 2 Activation energy 2 Car-Parrinello molecular dynamics simulations 2 Chain-like molecules 2 Conformations 2 Density functional theory 2 Dissociation 2 Entropic contributions 2 Liquid-vapor interface 2 Long chain alkane 2 Methanol 2 Molecular conformation 2 Molecular dynamics simulations 2 Molecular orientation 2 Molecules 2 Oxide minerals 2 Paraffins 2 Partially immersed 2 Phase interfaces 2 Radius of gyration 2 Reaction free energy 2 Reaction kinetics 2 TiO 2 Titanium dioxide 2 Zero temperatures 2