In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

In this review, we give a comprehensive comparison of the most widely used coherent state
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …

We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …

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 …

To compute and analyze vibrationally resolved electronic spectra at zero temperature, we
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …

Many approximate solutions of the time-dependent Schrödinger equation can be formulated
as exact solutions of a nonlinear Schrödinger equation with an effective Hamiltonian …

To alleviate the computational cost associated with on-the-fly ab initio semiclassical
calculations of molecular spectra, we propose the single-Hessian thawed Gaussian …

Ab initio computation of two-dimensional electronic spectra is an expanding field, whose
goal is improving upon simple, few-dimensional models often employed to explain …

Semiclassical (SC) approximations for quantum dynamic simulations in complex chemical
systems range from rigorously accurate methods that are computationally expensive to …

To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab
initio thawed Gaussian approximation by considering the Herzberg–Teller contribution due …