Publications

1981 Variational spherical model of small metallic particles Roberto Car · Surface science · Scholar only 239 1983 Electronic properties of alkali trimers Roberto Car · The Journal of Chemical Physics · Scholar only 222 1984 Microscopic theory of atomic diffusion mechanisms in silicon Roberto Car · Physica B+ C · Scholar only 433 1985 Electronic and structural properties of sodium clusters Roberto Car · Physical Review B · Scholar only 491 1985 Microscopic theory of impurity-defect reactions and impurity diffusion in silicon Roberto Car · Physical review letters · Scholar only 183 1985 Unified Approach for Molecular Dynamics and Density Functional Theory Roberto Car · Phys. Rev. Lett · Scholar only 14,995 1987 Localization, hopping, and diffusion of electrons in molten salts Roberto Car · Physical review letters · Scholar only 240 1987 The structure of selenium clusters—Se3 to Se8 Roberto Car · Chemical physics letters · Scholar only 203 1988 Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations Roberto Car · Physical review letters · Scholar only 411 1988 Structural, Dymanical, and Electronic Properties of Amorphous Silicon: An ab initio Molecular-Dynamics Study Roberto Car · Physical review letters · Scholar only 493 1988 Structure of sulfur clusters using simulated annealing: S2 to S13 Roberto Car · The Journal of chemical physics · Scholar only 307 1989 A novel technique for the simulation of interacting fermion systems Roberto Car · EPL (Europhysics Letters) · Scholar only 401 1989 Bonding and disorder in liquid silicon Roberto Car · Physical review letters · Scholar only 309 1989 Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation Roberto Car · Physical Review B · Scholar only 495 1989 Proton diffusion in crystalline silicon Roberto Car · Physical review letters · Scholar only 209 1989 Structural and electronic properties of amorphous carbon Roberto Car · Physical review letters · Scholar only 405 1990 Ab initio calculation of properties of carbon in the amorphous and liquid states Roberto Car · Physical Review B · Scholar only 270 1990 Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics Roberto Car · Physical review letters · Scholar only 199 1991 Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. Roberto Car · Physical review. B, Condensed matter · Scholar only 239 1991 Binding and diffusion of a Si adatom on the Si (100) surface Roberto Car · Physical review letters · Scholar only 352 1991 Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics Roberto Car · Physical Review B · Scholar only 655 1991 Nitrogen and potential n-type dopants in diamond Roberto Car · Physical review letters · Scholar only 457 1991 Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study Roberto Car · Physical Review B · Scholar only 270 1992 Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K Roberto Car · Physical review letters · Scholar only 446 1993 ‘‘Ab initio’’ liquid water Roberto Car · The Journal of chemical physics · Scholar only 774 1993 Ab initio studies on the structural and dynamical properties of ice Roberto Car · Physical Review B · Scholar only 245 1993 Adsorption of Al on Si (100): A surface polymerization reaction Roberto Car · Physical review letters · Scholar only 230 1993 Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials Roberto Car · Physical Review B · Scholar only 1,778 1993 First-principles calculations of self-diffusion constants in silicon Roberto Car · Physical review letters · Scholar only 358 1993 Orbital formulation for electronic-structure calculations with linear system-size scaling Roberto Car · Physical Review B · Scholar only 557 1993 Structures of small water clusters using gradient-corrected density functional theory Roberto Car · Chemical physics letters · Scholar only 219 1994 Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations Roberto Car · Physical Review B · Scholar only 236 1995 Ab initio molecular dynamics study of first-order phase transitions: melting of silicon Roberto Car · Physical review letters · Scholar only 270 1995 Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt Roberto Car · Physical Review B · Scholar only 253 1995 Si 2 p Core-Level Shifts at the Si (001)-Si O 2 Interface: A First-Principles Study Roberto Car · Physical review letters · Scholar only 259 1995 Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study Roberto Car · Physical review letters · Scholar only 358 1996 A microscopic model for surface-induced diamond-to-graphite transitions Roberto Car · Nature · Scholar only 178 1996 Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids Roberto Car · Physical Review B · Scholar only 338 1996 Theory of Si 2p core-level shifts at the Si (001)-SiO 2 interface Roberto Car · Physical Review B · Scholar only 266 1997 Dynamical charge tensors and infrared spectrum of amorphous SiO 2 Roberto Car · Physical review letters · Scholar only 183 1997 Electronic structure and localized states at carbon nanotube tips Roberto Car · Physical review letters · Scholar only 504 1997 Microscopic growth mechanisms for carbon nanotubes Roberto Car · Science · Scholar only 373 1997 Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure Roberto Car · Physical review letters · Scholar only 223 1997 Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2 Roberto Car · Science · Scholar only 177 1997 Structure and Hyperfine Parameters of Centers in -Quartz and in Vitreous Roberto Car · Physical Review Letters · Scholar only 272 1997 Theory of composite nanotube heterojunctions Roberto Car · Applied Physics Letters · Scholar only 335 1998 Frustration effects and microscopic growth mechanisms for BN nanotubes Roberto Car · Physical Review Letters · Scholar only 224 1998 Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters Roberto Car · Physical review letters · Scholar only 380 1998 Identification of Raman defect lines as signatures of ring structures in vitreous silica Roberto Car · Physical Review Letters · Scholar only 584 1998 Interface structure between silicon and its oxide by first-principles molecular dynamics Roberto Car · Nature · Scholar only 315