Tensor networks have historically proven to be of great utility in providing compressed
representations of wave functions that can be used for the calculation of eigenstates …

Understanding the dynamics of photoinduced processes in complex systems is crucial for
the development of advanced energy-conversion materials. In this study, we investigate the …

Based on a linearization approximation coupled with path integral formalism, we propose a
method derived from the propagation of quasi-classical trajectories to simulate resonance …

Infrared spectra have been used in many chemical applications, and theoretical calculations
have been useful for analyzing these experimental results. While quantum mechanics is …

In support of the International Women's Day 2019 theme “Balance for Better” and to address
gender parity in science, the Journal of Chemical Information and Modeling, for the first time …

We use the quantum–classical path integral (QCPI) methodology to investigate the
relaxation dynamics of an excess proton that has been inserted in a water dimer embedded …