Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …

TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …

The rational engineering of photoresponsive materials, eg, light-driven molecular motors, is
a challenging task. Here, we use structure-related design rules to prepare a prototype …

The chromophore of the green fluorescent protein (GFP) is critical for probing environmental
influences on fluorescent protein behavior. Using the aqueous system as a bridge between …

Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …

Fluorescent proteins have become routine tools for biological imaging. However, their
nanosecond lifetimes on the excited state present computational hurdles to a full …

We compare the performance of three different multiconfigurational wave function-based
electronic structure methods and two implementations of the spin-restricted ensemble …