Horticultural greenhouse production in circumpolar regions (> 60° N latitude), but also at
lower latitudes, is dependent on artificial assimilation lighting to improve plant performance …

Answering the need to facilitate quantum-chemical calculations of systems with thousands of
atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) …

Photoactive proteins that efficiently and selectively transfer light energy into a physical
response are ubiquitous in nature. The small molecule chromophores that lie at the heart of …

Excited-state calculations are implemented in a development version of the GPU-based
TeraChem software package using the configuration interaction singles (CIS) and adiabatic …

We describe a new interface of the GPU parallelized Terachem electronic structure package
and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM …

Recent advances in algorithms and computational hardware have enabled the calculation of
excited states with time-dependent density functional theory (TDDFT) for large systems of O …

Non-valence states in neutral molecules (Rydberg states) have well-established roles and
importance in photochemistry, however, considerably less is known about the role of non …

In this paper we demonstrate the importance of including polarization—especially in a fully
self-consistent-field manner—when calculating excited states within linear response QM/MM …

For reliable condensed phase simulations, an accurate model that includes both short-and
long-range interactions is required. Short-and long-range interactions can be particularly …

The excited states of model chromophores of the photoactive yellow protein and of
rhodopsin are studied using ab initio many-body perturbation theory (within the GW …