The relative position and sequence of diffusion between Cr and Re atoms are studied using first-principles calculations.
Analysis of the rate equations is carried out and the role of the sputtering and flux effects on the kinetics of accommodation of incident atoms is studied.
The interactions between a vacancy and carbon/nitrogen interstitial atoms are studied in detail to obtain the binding energies and stable structures of the complexes.
Substitution of C H groups in 1,3,5-trimethylenebenzene (1,3,5-TMB) triradical by one, two or three N, P and As atoms is studied using CASSCF/CASPT2 computations with a ANO-RCC triple-ζ basis set.
Two quaternary equimolar alloys (C22/C26/C30/C34 and C24/C28/C32/C36) and three commercial products, which respectively consist of 23 and 33 consecutive n-alkanes with chain lengths between 20 and 52 carbon atoms, are studied by X-ray diffraction analyses.
The hydrogen adsorption on basal graphite planes functionalized by hydrogen atoms is studied by molecular modeling and numerical simulation at temperatures of 77 K and 293 K up to high pressure.
The influence of a preliminary RF-plasma treatment of the multi wall carbon nanotube (MWCNTs) surface on the resulting overlayer morphology (dispersion, shape and size of metal clusters) formed by thermally evaporating Ag, Ni or Au atoms is studied.
Also, the N-linear algebraic forms [28] were used as generalized expressions of the bilinear, quadratic and linear algebraic maps, when relations among three and four atoms are studied [26].
Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV.
The sensitivity of CS to the mismatch between the predefined and actual atoms is studied in [13]; however, the focus of that article is mainly on mismatch analysis rather than development of an algorithm.
In this work, finite-size systems (from 200 up to 5,000 atoms) are studied by performing direct diagonalizations of the stationary wave equation in the framework of a first-neighbor tight-binding approach.
