58 citations · 58 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2008★ 58 cited
Variational and perturbative formulations of QM/MM free energy with mean-field embedding and its analytical gradients
Takeshi Yamamoto
Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean…
physics.chem-ph2005
Path-integral virial estimator for reaction rate calculation based on the quantum instanton approximation
Sandy Yang, Takeshi Yamamoto, William H. Miller
The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low…
physics.chem-ph2005
Path integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators
Takeshi M. Yamamoto
We first show that a simple scaling of fluctuation coordinates defined in terms of a given reference point gives the conventional virial estimator in discretized path integral, whe…