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 …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

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 …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

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 …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Ever since the conversion of the 11-cis retinal chromophore to its all-trans form in rhodopsin
was identified as the primary photochemical event in vision, experimentalists and …

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 …