Selloni, Annabella | Archive ouverte UNIGE

Items per page

1 - 26 of 26

Title	Published in	Year	Views	Downloads

First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays	The journal of physical chemistry. B	2002	709	0
CdS Microclusters in Sodalite Frameworks of Different Composition: A Density Functional Study	Journal of Physical Chemistry. B	1998	639	0
A dynamical density functional study of CO migration in the Reppe carbonylation	Chemical physics letters	1998	658	0
Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics	Thermodynamic modeling and materials data engineering	1998	60	0
First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions	Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics	1997	651	0
H2 adsorption/desorption at Si(111)-(7 x 7) : a density functional study	Surface science	1997	689	392
Mechanism for SiCl₂ formation and desorption and the growth of pits in the etching of Si(100) with chlorine	Physical review letters	1997	1,022	341
Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics	The journal of physical chemistry. B	1997	593	0
Transition from surface vibrations to liquidlike dynamics at an incompletely melted semiconductor surface	Physical review. B, Condensed matter and materials physics	1997	638	1
First-principles molecular dynamics simulation of liquid Mg3Bi2	Journal of physics. Condensed matter	1996	645	0
Chlorine on Si(001)-(2 x 1) : bridge versus terminal bonding	Physical review letters	1996	569	160
Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5	Chemical physics letters	1996	754	375
Reconstructions and phase transitions at semiconductor surfaces: Ge(111)	Surface science	1995	722	461
Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study	Journal of physical chemistry	1995	770	0
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite	Chemical physics letters	1994	643	0
Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics	Physical review. B, Condensed matter and materials physics	1994	496	0
Ab initio molecular dynamics study of liquid Li12Si7	Journal of non-crystalline solids	1993	583	0
ß phase of Pb on Ge(111) : the competing roles of electronic bonding and thermal fluctuations	Physical review letters	1993	512	97
First-principles molecular-dynamics simulation of liquid Li12Si7	Physical review. B, Condensed matter and materials physics	1993	543	0
First principles calculations of the cleaved and annealed Ge(111) surfaces	Surface science	1993	583	0
Energetics of atomic hydrogen diffusion on Si(100)	Surface science letters	1993	50	0
Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1x1 surface	Physical review. B, Condensed matter and materials physics	1992	612	0
Hydrogen-induced dereconstruction of Si(111)2x1 from first-principles molecular dynamics	Physical review letters	1992	490	221
Do we know the true structure of Ge(111)c(2x8) ?	Physical review letters	1992	699	286
First-principles molecular dynamics : a tool for microscopic modelling of materials	SPEEDUP: Special features. Vol. 6, no 2	1992	366	88
Structure, electronic properties and defects of amorphous gallium arsenide	Physical review. B, Condensed matter and materials physics	1992	661	0