R
Roberto Car
Researcher at Princeton University
Publications - 406
Citations - 90989
Roberto Car is an academic researcher from Princeton University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 99, co-authored 389 publications receiving 76681 citations. Previous affiliations of Roberto Car include International School for Advanced Studies & University of Geneva.
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Journal ArticleDOI
Two-Dimensional Self-Assembly of Supramolecular Clusters and Chains
Matthias Böhringer,Karina Morgenstern,Wolf-Dieter Schneider,Richard Berndt,Richard Berndt,Francesco Mauri,Alessandro De Vita,Roberto Car +7 more
TL;DR: Two-dimensional supramolecular clusters and chains are observed upon submonolayer deposition of 1-nitronaphthalene (NN) onto reconstructed Au(111) as discussed by the authors.
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The role of vacancy defects and holes in the fracture of carbon nanotubes
Steven L. Mielke,Diego Troya,Sulin Zhang,Je-Luen Li,Shaoping Xiao,Roberto Car,Rodney S. Ruoff,George C. Schatz,Ted Belytschko +8 more
TL;DR: In this paper, the role of vacancy defects in the fracture of carbon nanotubes under axial tension was investigated using density functional theory and semi-empirical methods, and molecular mechanics (MM) calculations with a Tersoff-Brenner potential.
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Identification of Raman defect lines as signatures of ring structures in vitreous silica
Alfredo Pasquarello,Roberto Car +1 more
TL;DR: By analyzing the vibrational eigenmodes of a model structure obtained previously by quantum molecular dynamics, the two sharp features appearing in the Raman spectrum of vitreous silica could conclusively be assigned to three and four-membered ring structures embedded in the network as mentioned in this paper.
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First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.
Alfredo Pasquarello,Ingrid Petri,Philip S. Salmon,Olivier Parisel,Roberto Car,Éva Tóth,D. Hugh Powell,Henry E. Fischer,Lothar Helm,Andre E. Merbach +9 more
TL;DR: The structure of the hydrated Cu(II) complex is determined by both neutron diffraction and first-principles molecular dynamics and it is argued that this picture is also consistent with experimental data obtained previously by visible near-infrared absorption, x-ray absorption near-edge structure, and nuclear magnetic resonance methods.
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Quantum ESPRESSO toward the exascale.
Paolo Giannozzi,Oscar Baseggio,Pietro Bonfà,Davide Brunato,Roberto Car,Ivan Carnimeo,Carlo Cavazzoni,Stefano de Gironcoli,Pietro Delugas,Fabrizio Ferrari Ruffino,Andrea Ferretti,Nicola Marzari,Iurii Timrov,Andrea Urru,Stefano Baroni +14 more
TL;DR: Quantum ESPRESSO as mentioned in this paper is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves.