84 citations · 1.1k across the 49 of their papers we have counts for
Showing 2017 · physics.chem-phShow all
2 papers · 2 filters
physics.chem-ph2017★ 6 cited
Accelerating equilibrium isotope effect calculations: I. Stochastic thermodynamic integration with respect to mass
Konstantin Karandashev, Jiri Vanicek
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors…
physics.chem-ph2017★ 18 cited
Accelerating quantum instanton calculations of the kinetic isotope effects
Konstantin Karandashev, Jiri Vanicek
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effec…