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 …

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

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 …

Conspectus Simulating molecular dynamics (MD) within a comprehensive quantum
framework has been a long-standing challenge in computational chemistry. An exponential …

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

The essential resource that offers a comprehensive understanding of OLED optimizations
Highly Efficient OLEDs. Materials Based on Thermally Activated Delayed Fluorescence …