Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …

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 …

Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs)
in our atmosphere begins with a proper understanding of their abilities to absorb sunlight …

Photodynamical simulations are increasingly used to explore photochemical mechanisms
and interpret laser experiments. The vast majority of ab initio excited-state simulations are …

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of
optimally tuning a range-separated hybrid functional. The tuning is performed by modifying …

Ions have a profound effect on the geometrical structure of liquid water and an aqueous
environment is known to change the electronic structure of ions. Here we combine …

Many physical phenomena must be accounted for to accurately model solution-phase
optical spectral line shapes, from the sampling of chromophore-solvent configurations to the …

Chemical reaction dynamics in liquids and at interfaces are central themes in the materials,
energy, and environmental sciences. Ultrafast photoelectron spectroscopy of liquids enables …

High-resolution carbon K-edge X-ray photoelectron, X-ray absorption, non-resonant and
resonant Auger spectra are presented of gas phase trans-1, 3-butadiene alongside a …