相关论文: Nonadiabaticity under compression in metastable ca…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
Using first-principles electronic structure calculations, we have extensively studied the electronic and magnetic properties of alkali sodium superoxide (NaO2) in comparison with that of potassium superoxide (KO2) both at high and low…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
We consider the dissipative dynamics of a qubit coupled to a nonlinear oscillator (NO) embedded in an Ohmic environment. By treating the nonlinearity up to first order and applying Van Vleck perturbation theory up to second order in the…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the binding energies of different gas molecules in the pores (i.e.…
Diffraction phenomena usually can be formulated in terms of a potential that induces the redistribution of a wave's momentum. Using an atomic Bose-Einstein condensate coupled to the orbitals of a state-selective optical lattice, we…
We propose a novel extension of the standard coupled-channels framework for heavy-ion reactions in order to analyze fusion reactions at deep subbarrier incident energies. This extension simulates a smooth transition between the diabatic…
We study the temporal and the synchronous behaviours in p53-Mdm2 regulatory network due to the interaction of its complex network components with the nitric oxide molecule. In single cell process, increase in nitric oxide concentration…
A zero-dimensional (volume-averaged) and a pseudo-one-dimensional (plug-flow) model are developed to investigate atmospheric-pressure plasma jet devices operated with He, He/O$_2$, He/N$_2$ and He/N$_2$/O$_2$ mixtures. The models are…
The paper concerns the construction of a compressible liquid-vapor relaxation model which is able to capture the metastable states of the non isothermal van der Waals model as well as saturation states. Starting from the Gibbs formalism, we…
We modelled \HH\ and CO formation incorporating the fractionation and selective photodissociation affecting CO when \AV\ $\la2$mag. UV absorption measurements typically have N(\cotw)/N(\coth) $\approx 65$ that are reproduced with the…
Nonassociative deformations of phase-space structures arise naturally in the presence of magnetic charge, where the Jacobi identity for momentum components fails and the corresponding Moyal product becomes nonassociative. While such…
In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of…
Rutile ($R$) phase VO$_2$ is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic phase below T$_{MIT} \sim…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
Twist-bend (Ntb) and ferroelectric (NF) nematic liquid crystals exhibit several novel effects and new physical properties. The question of what happens in binary mixtures is interesting as a matter of curiosity and pure science. Here, we…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…