The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

The flux formulation of reaction rate theory is recast in terms of the expectation value of the
reactive flux with an initial condition that corresponds to a non-equilibrium, factorized …

Photodynamical simulations are increasingly used to explore photochemical mechanisms
and interpret laser experiments. The vast majority of ab initio excited-state simulations are …

Anharmonic effects due to the shape of the molecular potential energy surface far from the
equilibrium geometry are major responsible for the deviations of the actual frequencies of …

We introduce an improved semiclassical dynamics approach to quantum vibrational
spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily …

We investigate the convergence of iterative quantum-classical path integral calculations in
sluggish environments strongly coupled to a quantum system. The number of classical …

Semiclassical quantization of vibrational energies, using adiabatic switching (AS), is applied
to CH4 using a recent ab initio potential energy surface, for which exact quantum …

We investigate the use of accurate path integral methods, namely the quasi-adiabatic
propagator path integral (QuAPI) and the quantum-classical path integral (QCPI), for …

Influence functional methods provide a powerful approach for simulating the dynamics of a
system embedded in a harmonic bath, which may be parametrized to reflect a variety of …