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We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…

Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…

Molecular clouds typically consist of 3/4 H2, 1/4 He and traces of heavier elements. In an earlier work we showed that at very low temperatures and high densities, H2 can be in a phase transition leading to the formation of ice clumps as…

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…

Indene (C$_9$H$_8$) is the only polycyclic pure hydrocarbon identified in the interstellar medium to date, with an observed abundance orders of magnitude higher than predicted by astrochemical models. The dissociation and radiative…

Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…

We theoretically investigate the thermodynamic stability of a normal-state Bose-Fermi mixture, with a tunable Bose-Fermi pairing interaction $-U_{\rm BF}<0$ associated with a hetero-nuclear Feshbach resonance, as well as a weak repulsive…

A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…

We analyze the non-equilibrium steady states (NESS) of a one dimensional harmonic chain of $N$ atoms with alternating masses connected to heat reservoirs at unequal temperatures. We find that the temperature profile defined through the…

Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…

We present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions which are expected to play some role in evolutionary analysis of chemical networks in the Interstellar…

The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…

Measurements of the $^2$H($^{16}$C,$^{16}$C$^{*}$$\rightarrow^4$He+$^{12}$Be or $^6$He+$^{10}$Be)$^2$H inelastic excitation and cluster-decay reactions have been carried out at a beam energy of about 23.5 MeV/u. A specially designed…

The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…

We study the question about existence i.e. stability with respect to dissociation of the spin-quartet, permutation- and reflection-symmetric ${}^4(-3)^+_g$ ($S_z=-3/2, M=-3$) state of the $(\alpha\alpha e e e)$ Coulomb system: the ${\rm…

We study the Bose-Einstein condensation (BEC) for a system of $^7Li$ atoms, which have negative scattering length (attractive interaction), confined in a harmonic potential. Within the Bogoliubov and Popov approximations, we numerically…

We study the conformational dynamics within homo-polymer globules by solvent-implicit Brownian dynamics simulations. A strong dependence of the internal chain dynamics on the Lennard-Jones cohesion strength {\epsilon} and the globule size…

We report on an electron spin resonance study of atomic hydrogen stabilized in a solid Ne matrices carried out at a high field of 4.6 T and temperatures below 1 K. The films of Ne, slowly deposited on the substrate at the temperature…

We use non-equilibrium atomistic molecular dynamics simulations of unentangled melts of linear and star polymers ($\mathrm{C_{25}H_{52}}$) to study the steady-state viscoelastic response under confinement within nanoscale hematite $\left (…

Equilibrium constants for Hydrogen and Helium isotopes as a function of density and temperature are measured in the framework of the study made by Qin et al. [Qin L et al 2012 Phys. Rev. Lett. 108 172701]. We review and comment on all…