相关论文: Nonadiabaticity under compression in metastable ca…
We study by computer simulations the coupled rotational and translational dynamics of three important linear diatomic molecules, namely, carbon monoxide (CO), nitric oxide (NO) and cyanide ion (CN-) in water. Translational diffusion of…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
We investigate how models of fluid properties and boundary conditions influence predictions of convective mixing in confined porous media, with relevance to subsurface carbon dioxide storage. Using high-resolution simulations at high…
We present a kinetic Monte Carlo study of the dynamical response of a Ziff-Gulari-Barshad model for CO oxidation with CO desorption to periodic variation of the CO presure. We use a square-wave periodic pressure variation with parameters…
Cooperative adsorption of gases by porous frameworks permits more efficient uptake and removal than does the more usual non-cooperative (Langmuir-type) adsorption. Cooperativity, signaled by a step-like isotherm, is usually attributed to a…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
We study the dynamics of a two-level system described by a slowly varying Hamiltonian and weakly coupled to the Ohmic environment. We follow the Bloch--Redfield perturbative approach to include the effect of the environment on qubit…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Nonadiabatic ab initio molecular dynamics (MD) including spin-orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to now, SOCs are not included in standard ab initio MD…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
We study the Monte Carlo dynamics of strongly correlated classical particles coupled to lattice degrees of freedom that exhibit the neutral-ionic transitions in one dimension, relevant to the organic compounds TTF-CA and TTF-BA. The…
Ion transport within confined environments, like nanopores and nanotubes, is pivotal for advancing a range of applications, including biosensors, seawater desalination, and energy storage devices. Existing research does not sufficiently…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
Motivated by experiments with current biased superconducting atomic point contacts the general problem of nonadiabatic transitions between adiabatic surfaces in presence of strong dissipation is studied. For a single channel device the…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We study the interactions between two atomic species in a binary Bose-Einstein condensate to revisit the conditions for miscibility, oscillatory dynamics between the species, steady state solutions and their stability. By employing a…
A high-resolution dielectric and calorimetric study of the isotropic (I) to nematic (N) phase transition of carbon nanotube (CNT) dispersed liquid crystal (LC) functional composites as a function of CNT concentration is reported. The…
The laboratory work presented here, simulates the chemistry on icy dust grains as typical for the 'CO freeze-out stage' in dark molecular clouds. It differs from previous studies in that solid-state hydrogenation and vacuum…