相关论文: Hydrogen Atom Scattering at the Al$_2$O$_3$(0001) …
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
The theory of scattering of atom pairs in a periodic potential is presented for the case of different atoms. When the scattering dynamics is restricted to the lowest Bloch band of the periodic potential, a separation in relative and average…
We develop a first principles, microscopic theory of impurity atom scattering from inhomogeneous quantum liquids such as adsorbed films, slabs, or clusters of He-4. The theory is built upon a quantitative, microscopic description of the…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
The one-dimensional scattering of a two body interacting system by an infinite wall is studied in a quantum-mechanical framework. This problem contains some of the dynamical features present in the collision of atomic, molecular and nuclear…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…
There has been notable uncertainty regarding the degree of solvation of alkaline-earth atoms, especially Mg, in free He-4 nanodroplets. We have measured the electron energy dependence of the ionization yield of picked-up atoms. There is a…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
Recent measurements of the scattering of He and Ne atoms at Rh(110) suggest that these two rare-gas atoms measure a qualitatively different surface corrugation: While Ne atom scattering seemingly reflects the electron-density undulation of…
We consider a Hamiltonian system that models the scattering of helium atoms off a copper surface. The interaction between the He and the Cu atoms is described by a corrugated Morse potential. Using corrugation coefficients values in the…
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the…
Multi-parton interactions are a fascinating phenomenon that occur in almost every high-energy hadron--hadron collision, yet are remarkably difficult to study quantitatively. In this letter we present a strategy to optimally disentangle…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…