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The description of activated relaxation of glassy systems in the multidimensional configurational space is a long-standing open problem. We develop a phenomenological description of the out-of-equilibrium dynamics of a model with a rough…
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Whilst the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies has resulted in a paradigm shift which places increasing value on issues related…
Many fundamental processes of structural changes at surfaces occur on a pico- or femtosecond time scale. In order to study such ultra-fast processes, we have combined modern surface science techniques with fs-laser pulses in a pump-probe…
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) of clusters. Producing such plots is computationally feasible…
Limited surface observations of turbulent heat fluxes result in incomplete knowledge about the surface energy balance that drives the climate system. Here, we developed a novel, purely physics-based analytical method grounded on the…
The paper presents partial overview of the mathematical synthesis and the physical realization of metasurfaces, and related illustrative examples. The synthesis consists in determining the exact tensorial surface susceptibility functions of…
We continue the investigation of kinetic models of a system in contact via stochastic interactions with several spatially homogeneous thermal reservoirs at different temperatures. Considering models different from those investigated in…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can thereby computationally characterize excited state minima…
The present study introduce a novel approach, the Chebyshev shape parametrization, to describe the geometric configurations of atomic nuclei, with a particular emphasis on fission dynamics. In this framework, the nuclear surface is…
The paper is devoted to the thermodynamics of normal surface electromagnetic fields within a nonuniform dispersive and absorptive system. This system is formed by vacuum and lossy medium separated by a plane interface. As a medium, we used…
The synergistic formation of ``zero'' (exponentially small or thermally activated) resistance states (ESRS) in high mobility two-dimensional electron systems (2DES) in a static magnetic field B and exposed to strong microwave radiation has…
We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
The goal of this paper is to apply the method of Lagrangian descriptors to reveal the phase space mechanism by which a Caldera-type potential energy surface (PES) exhibits the dynamical matching phenomenon. Using this technique, we can…
Using a reactive molecular beam with high kinetic energy ($E_{kin}$) it is possible to speed gas-surface reactions involving high activation barriers ($E_{act}$), which would require elevated pressures ($P_0$) if a random gas with a…
The computation and analysis of photoelectron spectra (PES) is a fundamental technique in atomic and molecular physics to study the structural and dynamical properties of a target system, and to gain insight into the process of its…