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 TitleAuthors / EditorsDate
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"Ab initio" liquid water Laasonen, Kari; Sprik, M.; Parrinello, M.; Car, Roberto 1993
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Ab Initio Molecular Dynamics for d-Electron Systems: Liquid Copper at 1500 K Pasquarello, Alfredo; Laasonen, Kari; Car, Roberto; Lee, Changyol; Vanderbilt, David 1992
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Ab initio molecular dynamics simulation of liquid NaSn alloy Seifert, Gerhard; Pastore, G; Car, Roberto 1992
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Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon Sugino, Osamu; Car, Roberto 1995
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Ab initio Studies on High Pressure Phases of Ice Lee, Changyol; Vanderbilt, David; Laasonen, Kari; Car, Roberto; Parrinello, M. 1992
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Ab initio study of positron trapping at a vacancy in GaAs Gilgien, Lise; Galli Gygi, Giulia; Gygi, François; Car, Roberto 1994
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Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations Tassone, F.; Mauri, Francesco; Car, Roberto 1994
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First-principles molecular dynamics : a tool for microscopic modelling of materials Galli Gygi, Giulia; Selloni, Annabella; Car, Roberto 1992
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First-Principles Study of Microscopic Models of the Si(001)-SiO2 interface Pasquarello, Alfredo; Hybertsen, Mark S.; Car, Roberto 1995
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Green’s-matrix calculation of total energies of point defects in silicon Kelly, P. J.; Car, Roberto 1992
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Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics Ancilotto, Francesco; Selloni Car, Annabella; Car, Roberto 1994
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Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt Sarnthein, Johannes; Pasquarello, Alfredo; Car, Roberto 1995
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Positron Trapping at a Negatively Charged as Vacancy in GaAs Gilgien, Lise; Galli Gygi, Giulia; Gygi, François; Car, Roberto; ... Manuel, Alfred-Adrien 1995
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Si 2p Core-Level Shifts at the Si(001)-SiO2 Interface: a First-Principles Study Pasquarello, Alfredo; Hybertsen, Mark S.; Car, Roberto 1995
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ß phase of Pb on Ge(111) : the competing roles of electronic bonding and thermal fluctuations Ancilotto, Francesco; Selloni, Annabella; Car, Roberto 1993
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Structural and Electronic Properties of Liquid and Amorphous SiO2: An Ab Initio Molecular Dynamics Study Sarnthein, Johannes; Pasquarello, Alfredo; Car, Roberto 1995
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Structural and electronic properties of small copper clusters: a first principles study Massobrio, Carlo; Pasquarello, Alfredo; Car, Roberto 1995
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Structure, electronic properties and defects of amorphous gallium arsenide Fois, E.; Selloni, Annabella; Pastore, G.; Zhang, Q.M.; Car, Roberto 1992
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Structures of small water clusters using gradient-corrected density functional theory Laasonen, Kari; Parrinello, M.; Car, Roberto; Lee, Changyol; Vanderbilt, David 1993
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Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1x1 surface Vittadini, Andrea; Selloni, Annabella; Car, Roberto; Casarin, Mauro 1992
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Thermodynamic properties and phase diagram of silicon from first-principles Sugino, Osamu; Car, Roberto 1995