When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

This article reviews the ring-polymer molecular dynamics model for condensed-phase
quantum dynamics. This model, which involves classical evolution in an extended ring …

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

Recent experiments demonstrate the control of chemical reactivities by coupling molecules
inside an optical microcavity. In contrast, transition state theory predicts no change of the …

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 …

Here, we present a fundamental study on how the ground-state chemical reactivity of a
single molecule can be modified in a QED scenario, ie, when it is placed inside a nanoscale …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

The calculation of rate coefficients is a discipline of nonlinear science of importance to much
of physics, chemistry, engineering, and biology. Fifty years after Kramers' seminal paper on …

A review is given on the multiconfiguration time-dependent Hartree (MCTDH) method, which
is an algorithm for propagating wavepackets. The formal derivation, numerical …

A practical method for finding free energy barriers for transitions in high-dimensional
classical and quantum systems is presented and used to calculate the dissociative sticking …