We propose an extension of the semiclassical Gaussian wave packet dynamics to eliminate
the three main restrictions of this method. The first restriction is that the wave packet is forced …

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

We explore the range of applicability of the nuclear ensemble method (NEM) for quantitative
simulations of absorption spectra and their temperature variations. We formulate a “good …

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

We report the first helium-tagged electronic spectra of cationic adamantane clusters, along
with its singly, doubly, and triply dehydrogenated analogues embedded in helium droplets …

We have calculated the absorption spectrum of dichlorine peroxide (ClOOCl) in the spectral
range 250–400 nm. We have employed five different approaches to quantitatively model the …

Nuclear densities are frequently represented by an ensemble of nuclear configurations or
points in the phase space in various contexts of molecular simulations. The size of the …

Sulfur oxide species (RSOx) play a critical role in many fields, ranging from biology to
atmospheric chemistry. Chlorine-containing sulfur oxides may play a key role in sulfate …

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-
edge 1s→ π* transitions are presented and analysed with the support of EOM-CCSD/cc …

Hydrated singly charged magnesium ions Mg+(H 2 O) n, n≤ 5, in the gas phase are ideal
model systems to study photochemical hydrogen evolution since atomic hydrogen is formed …