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

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 …

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 …

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 …

The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …

A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation
pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

Surface hopping dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …