Selloni, Annabella | Archive ouverte UNIGE

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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	704	0
CdS Microclusters in Sodalite Frameworks of Different Composition: A Density Functional Study	Journal of Physical Chemistry. B	1998	635	0
A dynamical density functional study of CO migration in the Reppe carbonylation	Chemical physics letters	1998	653	0
Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics	Thermodynamic modeling and materials data engineering	1998	57	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	645	0
H2 adsorption/desorption at Si(111)-(7 x 7) : a density functional study	Surface science	1997	682	372
Mechanism for SiCl₂ formation and desorption and the growth of pits in the etching of Si(100) with chlorine	Physical review letters	1997	1,014	262
Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics	The journal of physical chemistry. B	1997	587	0
Transition from surface vibrations to liquidlike dynamics at an incompletely melted semiconductor surface	Physical review. B, Condensed matter and materials physics	1997	634	1
First-principles molecular dynamics simulation of liquid Mg3Bi2	Journal of physics. Condensed matter	1996	641	0
Chlorine on Si(001)-(2 x 1) : bridge versus terminal bonding	Physical review letters	1996	566	121
Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5	Chemical physics letters	1996	749	364
Reconstructions and phase transitions at semiconductor surfaces: Ge(111)	Surface science	1995	713	433
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	758	0
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite	Chemical physics letters	1994	638	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	495	0
Ab initio molecular dynamics study of liquid Li12Si7	Journal of non-crystalline solids	1993	580	0
ß phase of Pb on Ge(111) : the competing roles of electronic bonding and thermal fluctuations	Physical review letters	1993	507	78
First-principles molecular-dynamics simulation of liquid Li12Si7	Physical review. B, Condensed matter and materials physics	1993	539	0
First principles calculations of the cleaved and annealed Ge(111) surfaces	Surface science	1993	579	0
Energetics of atomic hydrogen diffusion on Si(100)	Surface science letters	1993	48	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	607	0
Hydrogen-induced dereconstruction of Si(111)2x1 from first-principles molecular dynamics	Physical review letters	1992	485	178
Do we know the true structure of Ge(111)c(2x8) ?	Physical review letters	1992	696	213
First-principles molecular dynamics : a tool for microscopic modelling of materials	SPEEDUP: Special features. Vol. 6, no 2	1992	363	83
Structure, electronic properties and defects of amorphous gallium arsenide	Physical review. B, Condensed matter and materials physics	1992	653	0