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A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
In this paper, we discuss the dissociative electron attachment process in Methane. Kinetic energy and angular distributions of H^{-} and CH_{2}^{-} fragment anions across the broad resonance about 10 eV is reported. Angular distribution of…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
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…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
We consider a one-dimensional matter-wave bright soliton, corresponding to the ground bound state of N particles of mass m having a binary attractive delta potential interaction on the open line. For a full N-body quantum treatment, we…
The scattering of electromagnetic waves by an obstacle is analyzed through a set of partial differential equations combining the Maxwell's model with the mechanics of fluids. Solitary type EM waves, having compact support, may easily be…
An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting…
Angular distributions of differential cross sections for the interaction of $K^{+}$ mesons with $^{^{12}}$C nucleus at beam momenta of 635, 715, and 800 MeV/c have been analyzed using 3$\alpha$-particle model of $^{^{12}}$C. Differential…
Recently developed quantum mechanical theory of inelastic He atom scattering (HAS) from solid surfaces is employed to analyze the energy transfer between projectile particles (thermal energy He-atoms) and vibrational degrees of freedom…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
We design models for helium in matrices like aerogel, Vycor or Geltech from a manifestly microscopic point of view. For that purpose, we calculate the dynamic structure function of 4He on Si substrates and between two Si walls as a function…
The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
In future air-to-ground integrated networks, the scattering effects from ground-based scatterers, such as buildings, cannot be neglected in millimeter-wave and higher frequency bands, and have a significant impact on channel…
Scattering theory traditionally deals with the asymptotic behaviour of a system far removed from the actual scattering event. Here we present an experimental study of the one-dimensional scattering of a non-interacting condensate of 87-Rb…
Shell model wave functions have been used to form microscopic g-folding optical potentials with which elastic scattering data from 8He, 10,11C, and 18,20,22O scattering on hydrogen has been analyzed. Those potentials, the effective…
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…