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

Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …

Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …

Dyson orbitals, their electron-binding energies, and probability factors provide descriptions
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …

Major advances in X-ray sources including the development of circularly polarized and
orbital angular momentum pulses make it possible to probe matter chirality at …

Clean combustion, ie, the reduction of NOx and soot emissions, and carbon neutrality,
achieved in part by biofuel synthesis, are major milestones in the transition to a sustainable …

Electronic resonances are metastable states with finite lifetime embedded in the ionization
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …

Time-resolved photoelectron spectroscopy (TRPES) has become one of the most
widespread techniques for probing nonadiabatic dynamics in the excited electronic states of …