Journal Article 4 transition state theory Km 1 QM/MM 1 ReaxFF 1 Research Support, U.S. Gov't, Non-P.H.S. 1 Soil 1 mehr ... Vienna ab initio simulation package 1 Vmax 1 aromatics 1 climate change 1 collective variables 1 density functional theory 1 density of state 1 different loadings 1 diffusion 1 formaldehyde 1 free energy 1 fungi 1 iron surface 1 kinetic Monte Carlo 1 minimum free energy path 1 molecular dynamics 1 nanoporous materials 1 rate constant 1 reaction coordinate 1 silicalite 1 soil extracellular enzyme 1 surface reaction 1 temperature sensitivity 1 weniger ...