# Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.

```@article{Marsalek2014EfficientCO,
title={Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.},
author={O. Marsalek and Pei-Yang Chen and Romain Dupuis and M. Benoit and M. M{\'e}heut and Z. Ba{\vc}i{\'c} and M. Tuckerman},
journal={Journal of chemical theory and computation},
year={2014},
volume={10 4},
pages={
1440-53
}
}```
• O. Marsalek, +4 authors M. Tuckerman
• Published 2014
• Chemistry, Medicine
• Journal of chemical theory and computation
• The problem of computing free energy differences due to isotopic substitution in chemical systems is discussed. The shift in the equilibrium properties of a system upon isotopic substitution is a purely quantum mechanical effect that can be quantified using the Feynman path integral approach. In this paper, we explore two developments that lead to a highly efficient path integral scheme. First, we employ a mass switching function inspired by the work of Ceriotti and Markland [ J. Chem. Phys… CONTINUE READING

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