Related papers: Design and control of dynamical quantum processes …
Topological semimetals with protected surface states mark a new paradigm of research beyond the early landmarks of band-structure engineering, allowing fabrication of efficient catalyst to harness the rich metallic surface states to…
We reconsider H2 formation on grain surfaces. We develop a rate equation model which takes into account the presence of both physisorbed and chemisorbed sites on the surface, including quantum mechanical tunnelling and thermal diffusion. In…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
We report pressure broadening coefficients for the 21 electric-dipole transitions between the eight lowest rotational levels of ortho-H$_2$O and para-H$_2$O molecules by collisions with He at temperatures from 20 to 120 K. These…
The rotation of octahedra (octahedral tilting) is common in ABO3 perovskites and relevant to many physical phenomena, ranging from electronic and magnetic properties, metal-insulator transitions to improper ferroelectricity. Hydrostatic…
Stabilization of a nonlinear single stage inverted pendulum is a complicated control problem, as nonlinearity is present inherently and external factors affect the equilibrium position. In this paper, a PD sliding mode controller is…
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…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
In this article we propose a new adaptive numerical quadrature procedure which includes both local subdivision of the integration domain, as well as local variation of the number of quadrature points employed on each subinterval. In this…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
We theoretically investigate surface modifications on alkaline earth halides due to highly charged ion impact, focusing on recent experimental evidence for both etch pit and nano-hillock formation on CaF2 [A. El-Said et al, PRL 109, 117602…
Two-dimensional transitional metal dichalcogenide (TMD) field-effect transistors (FETs) are promising candidates for future electronic applications, owing to their excellent transport properties and potential for ultimate device scaling.…
Rate coefficients for state-to-state rotational transitions in CO induced by both para- and ortho-H$_2$ collisions are presented. The results were obtained using the close-coupling method and the coupled-states approximation, with the…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…
We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range of energies, extending from the ultracold limit to the super-thermal region. The two most recently published potential…
Iterative steady-state solvers are widely used in computational fluid dynamics. Unfortunately, it is difficult to obtain steady-state solution for unstable problem caused by physical instability and numerical instability. Optimization is a…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes are obtained. They…