84 citations · 1.1k across the 49 of their papers we have counts for
Showing 2010 · physics.chem-phShow all
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physics.chem-ph2010★ 31 cited
Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity
Tomas Zimmermann, Jiri Vanicek
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing…
physics.chem-ph2010★ 27 cited
Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation
Marcin Buchowiecki, Jiri Vanicek
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is ba…
physics.chem-ph2010★ 17 cited
Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene
Tomas Zimmermann, Jiri Vanicek
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalis…