Zimmermann, TomasVanicek, Jiri2019-10-312019-10-312019-10-312009-07-2810.1063/1.3202533https://infoscience.epfl.ch/handle/20.500.14299/162530WOS:000268613700103ab initio calculationschemical equilibriumchemical exchangesfree energyheat of reactionisotope effectsmolecular dynamics methodorganic compoundsreaction kinetics theoryrotational statesvibrational statesPath integral evaluation of equilibrium isotope effects (vol 131, 024111, 2009)text::journal::journal article::research article