Ab Initio Computational Study on Fe₂NiP Schreibersite: Bulk and Surface Characterization

Ab initio study of the Surface Passivation influence on electronic and optical Properties of (001) SbNSr3 anti-perovskite Surface

In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...

Ab initio study of NOx compounds adsorption on SnO2 surface

An ab initio study of the adsorption processes on NOx compounds on (110) SnO2 surface is presented with the aim of providing theoretical hints for the development of improved NOx gas sensors. From first principles calculations (DFT-GGA approximation), the most relevant NO and NO2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and ...

Ab initio characterization of C5.

In this paper, the structure and spectroscopic parameters of the C5 cluster are determined using multiconfigurational quantum chemical methods as implemented in the MOLCAS software. A number of spectroscopic properties (band center positions, l-doubling parameters, and rotational constants) have been characterized. From the new results, the assignments of previous astrophysical observations [J....

Ab initio study of point defects in the bulk and on surfaces of an SrTiO3 crystal

Ab initio computational modeling of tumor spheroids

Roberto Chignola, Alessio Del Fabbro, Marcello Farina, Edoardo Milotti Dipartimento di Biotecnologie, Università di Verona, Strada le Grazie 15 CV1, I-37134, Verona, Italia Istituto Nazionale di Fisica Nucleare, Sezione di Trieste, Via Valerio 2, I-34127, Trieste, Italia Dipartimento di Elettronica e Informazione, Politecnico di Milano, Via Ponzio 34/5, I20133, Milano, Italia Dipartimento di Fi...