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Mineral dust aerosols strongly influence Earth's climate by acting as ice-nucleating particles (INPs). Feldspar minerals, particularly K-feldspar, are recognized as dominant INPs, and a previous study attributed this behavior to (100)…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
The question whether or not the presence of warm hydrometeors in clouds may play a significant role in the nucleation of new ice particles has been debated for several decades. While the early works of Fukuta and Lee (1986) and Baker (1991)…
It is proposed that the rapid observed homogeneous nucleation of ice dust in a cold, weakly-ionized plasma depends on the formation of hydroxide (OH$^-$) by fast electrons impacting water molecules. These OH$^{-}$ ions attract neutral water…
We calculate the interaction potential between N atoms and NH molecules and use it to investigate cold and ultracold collisions important for sympathetic cooling. The ratio of elastic to inelastic cross sections is large over a wide range…
The properties of hyperheavy nuclei and the extension of nuclear landscape to hyperheavy nuclei are extensively studied within covariant density functional theory. Axial reflection symmetric and reflection asymmetric relativistic…
We investigated the structural and dynamical properties of a tetrahedrally coordinated crystalline ice from first principles based on density functional theory within the generalized gradient approximation with the projected augmented wave…
A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic…
Microscopic calculations based on realistic nuclear hamiltonians, while yielding accurate results for the energies of the ground and low-lying excited states of nuclei with $A \leq 12$, fail to reproduce the empirical equilibrium properties…
Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…
Experiments on the hydrogenation of CO on crystalline and amorphous ice at 15 K were carried out to investigate the structural effects of the ice surface. The effective rate of H atom addition to CO on the amorphous ice was found to be…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
On the surface of icy dust grains in the dense regions of the interstellar medium a rich chemistry can take place. Due to the low temperature, reactions that proceed via a barrier can only take place through tunneling. The reaction H +…
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in most systems. Classical nucleation theory (\textsc{Cnt})…
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. In particular, at low temperatures, unveiling the atomistic structure of adsorbed water clusters would provide valuable…
Knowing the phase transformations in dense water ice is key to unraveling the peculiar geophysical properties of Uranus and Neptune, whose stratified interior models predict a thick ice layer beneath a convective ionic fluid layer. In the…