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Inspired by the natural piezoelectric effect, we introduce hybrid-wave electromechanical meta-atoms and meta-molecules that consist of coupled electrical and mechanical oscillators with similar resonance frequencies. We propose an…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We present experimental results for dissociative electron attachment to acetylene near the 3 eV $^2\Pi_g$ resonance. In particular, we use an ion-momentum imaging technique to investigate the dissociation channel leading to C$_2$H$^-$…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
We have simulated the dynamics of a 2D gas of hard needles by event-oriented molecular dynamics. Various quantities namely translational and rotational diffusion constants and intermediate self scattering function have been explored and…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
The high frequency collective dynamics of molten potassium has been investigated by inelastic x-ray scattering, disclosing an energy/momentum transfer region unreachable by previous neutron scattering experiments (INS). We find that a…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
Different simplified and detailed chemical models and their impact on simulations of combustion regimes initiating by the initial temperature gradient in methane/air mixtures are studied. The limits of the regimes of reaction wave…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Bound electron contribution to the Doppler-shift of gamma-ray spectra in the positron-electron annihilation process of molecular methane has been studied in gas phase. Two accurate ab initio quantum mechanical schemes, i.e. the delocalized…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
Two-dimensional, meso-resolved numerical simulations are performed to investigate the complete shock-to-detonation transition (SDT) process in a mixture of liquid nitromethane (NM) and air-filled, circular cavities. The shock-induced…
Anisotropy is a fundamental property of particle interactions. It occupies a central role in cold and ultra-cold molecular processes, where long range forces have been found to significantly depend on orientation in ultra-cold polar…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
NO scattering from metallic and insulating surfaces represent contrasting benchmark systems for understanding energy transfer at gas-surface interface. Strikingly different behaviors of highly vibrationally excited NO scattered from Au(111)…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
In this paper, motivated by the experimental evidence of rapidly rotating $C_{60}$ molecules in fullerite, we study the low-energy electronic states of rotating fullerene within a continuum model. In this model, the low-energy spectrum is…