Details
Title
Karandashev, Konstantin
Sciper ID
226197
Affiliated labs
LCPT
Publications
A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass
Accelerating path integral evaluation of equilibrium and kinetic isotope effects
Accelerating quantum instanton calculations of the kinetic isotope effects
Kinetic isotope effects and how to describe them
Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass
Accelerating path integral evaluation of equilibrium and kinetic isotope effects
Accelerating quantum instanton calculations of the kinetic isotope effects
Kinetic isotope effects and how to describe them
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