Organisms of all domains of life use photoreceptor proteins to sense and respond to light.
The light-sensitivity of photoreceptor proteins arises from bound chromophores such as …

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

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

Quantum mechanics provides the most accurate microscopic description of the world around
us, yet the interface between quantum mechanics and biology is only now being explored …

Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …

The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …

The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate
quantum chemical method derived from density functional theory (DFT) based on a second …

In this work, an implementation of an approach to calculate the zero-field splitting (ZFS)
constants in the framework of ab initio methods such as complete active space self …