相关论文: Coverage Dependent H$_2$ Desorption Energy: a Quan…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
We present a detailed analysis of the H_2 and HD absorption lines detected in the Damped Lyman-alpha (DLA) system at z_abs=2.3377 towards the quasar Q1232+082. We show that this intervening cloud has a covering factor smaller than unity and…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…
We discuss decreasing energy behavior of the differential cross-section of elastic hadron interactions at fixed large values of transferred momenta (deep--elastic scattering). This observable effect is relevant to the reflective scattering…
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
We present the first large, blind and uniformly selected survey for molecular hydrogen (H_2) in damped Lyman alpha systems (DLAs) with moderate-to-high resolution spectra. 86 DLAs were searched for absorption in the many Lyman and Werner…
The TDCB test is an established method to determine the critical strain energy release rate of adhesives in mode I. Provided that the adherends stay elastic, that the adhesive layer is not too flexible and that inertia effects can be…
Finding the "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption…
In this paper, we propose a numerical model to describe the adhesive normal contact between a "rigid" spherical indenter and a viscoelastic rough substrate. The model accounts for dissipative process under the assumption that viscoelastic…
Disentangling the different stages of the star-formation process, in particular in the high-mass regime, is a challenge in astrophysics. Chemical clocks could help alleviating this problem, but their evolution strongly depends on many…
The recent works by the present authors predicted that the real part of heavy-ion optical potentials changes its character from attraction to repulsion around the incident energy per nucleon E/A = 200 - 300 MeV on the basis of the complex…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…
We present a systematic search for molecular hydrogen absorption systems at high redshift in quasar spectra from the Sloan Digital Sky Survey (SDSS) II Data Release 7 and SDSS-III Data Release 9. We have selected candidates using a modified…
The environment around protoplanetary disks (PPDs) regulates processes which drive the chemical and structural evolution of circumstellar material. We perform a detailed empirical survey of warm molecular hydrogen (H$_2$) absorption…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
A study of the charged-particle density (number density) in the transverse region of the di-hadron correlations exploiting the existing pp and p$\bar{\rm p}$ data from RHIC to LHC energies is reported. This region has contributions from the…