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Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
Electromagnetic Inverse Scattering Problems (EISP) have gained wide applications in computational imaging. By solving EISP, the internal relative permittivity of the scatterer can be non-invasively determined based on the scattered…
Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks…
The accurate mathematical modeling of droplet impact dynamics on micro-structured surfaces is fundamental to understanding and predicting complex fluid behaviors relevant to a wide range of engineering and scientific applications. In…
The theory of inelastic electron tunneling spectroscopy (IETS) and motions of single adsorbed atoms and molecules on metal surfaces induced by vibrational excitation with a scanning tunneling microscope (STM) is reviewed. The theory of…
Based on accurate representation of the He+-He angular differential scattering cross sections consisting of both elastic and charge exchange collisions, we performed detailed numerical simulations of the ion velocity distribution functions…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
A new class of implicit-explicit (IMEX) methods combined with a p-adaptive mixed finite element formulation is proposed to simulate the diffusion of reacting species. Hierarchical polynomial functions are used to construct an…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
Angular scattering in charge exchange and elastic collisions between interstellar ions and neutral (ISN) atoms has been assumed to be negligible in previous studies. Here, we investigated the momentum transfer associated with the angular…
In this study equilibrium isotope effects (EIEs) on evaporation to several organic solvents (bromobenzene, dibromomethane, ethanol, methanol, and trichloromethane) in the pure phase are estimated employing Kohn-Sham Density functional…