Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

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 …

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

Gaussian wavepacket methods are an attractive way to solve the time-dependent
Schrödinger equation (TDSE). They have an underlying trajectory picture that has a natural …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

This Perspective presents an overview of the development of the hierarchy of Davydov's
Ansätze and a few of their applications in many-body problems in computational chemical …

The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …