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 …

Trans–cis photoisomerization is generally described by a model in which the reaction
proceeds via a common intermediate having a perpendicular conformation around the …

Directly contrasting ultrafast excited-state dynamics in the gas and liquid phases is crucial to
understanding the influence of complex environments. Previous studies have often relied on …

Unidirectional photochemically driven molecular motors (PMMs) convert the energy of
absorbed light into continuous rotational motion. As such they are key components in the …

The light-induced ultrafast switching between molecular isomers norbornadiene and
quadricyclane can reversibly store and release a substantial amount of chemical energy …

The investigation of photochemical processes is a highly active field in computational
chemistry. One research direction is the automated exploration and identification of …

The simulation of quantum dynamics calls for quantum algorithms working in first quantized
grid encodings. Here, we propose a variational quantum algorithm for performing quantum …

cis-Stilbene (cis-St) is a well-known benchmark system for cis–trans photoisomerization. cis-
St also produces 4a, 4b-dihydrophenanthrene (DHP) in solution with a quantum yield of less …

Chirality is a molecular property governed by the topography of the potential energy surface
(PES). Thermally achiral molecules interconvert rapidly when the interconversion barrier …

We present the first vacuum ultraviolet time-resolved photoelectron spectroscopy (VUV-
TRPES) study of photoisomerization dynamics in the paradigmatic molecule cis-stilbene. A …