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Konstantin Karandashev

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Konstantin Karandashev

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A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass