| QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 17747 | 2009 |
| Unified Approach for Molecular Dynamics and Density Functional Theory R Car, M Parrinello Phys. Rev. Lett 55 (22), 2471, 1985 | 12433 | 1985 |
| Raman spectra of graphite oxide and functionalized graphene sheets KN Kudin, B Ozbas, HC Schniepp, RK Prud'Homme, IA Aksay, R Car Nano letters 8 (1), 36-41, 2008 | 4112 | 2008 |
| Functionalized single graphene sheets derived from splitting graphite oxide HC Schniepp, JL Li, MJ McAllister, H Sai, M Herrera-Alonso, ... The Journal of Physical Chemistry B 110 (17), 8535-8539, 2006 | 3810 | 2006 |
| Single sheet functionalized graphene by oxidation and thermal expansion of graphite MJ McAllister, JL Li, DH Adamson, HC Schniepp, AA Abdala, J Liu, ... Chemistry of materials 19 (18), 4396-4404, 2007 | 3676 | 2007 |
| Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of Physics: Condensed Matter 29 (46), 465901, 2017 | 2146 | 2017 |
| Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials K Laasonen, A Pasquarello, R Car, C Lee, D Vanderbilt Physical Review B 47 (16), 10142, 1993 | 1447 | 1993 |
| Accurate and efficient method for many-body van der Waals interactions A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler Physical review letters 108 (23), 236402, 2012 | 1046 | 2012 |
| ‘‘Ab initio’’ liquid water K Laasonen, M Sprik, M Parrinello, R Car The Journal of chemical physics 99 (11), 9080-9089, 1993 | 704 | 1993 |
| Oxygen-driven unzipping of graphitic materials JL Li, KN Kudin, MJ McAllister, RK Prud’homme, IA Aksay, R Car Physical review letters 96 (17), 176101, 2006 | 632 | 2006 |
| Theory of quantum annealing of an Ising spin glass GE Santoro, R Martoňák, E Tosatti, R Car Science 295 (5564), 2427-2430, 2002 | 588 | 2002 |
| Orbital formulation for electronic-structure calculations with linear system-size scaling F Mauri, G Galli, R Car Physical Review B 47 (15), 9973, 1993 | 504 | 1993 |
| Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics K Laasonen, R Car, C Lee, D Vanderbilt Physical Review B 43 (8), 6796, 1991 | 466 | 1991 |
| Identification of Raman defect lines as signatures of ring structures in vitreous silica A Pasquarello, R Car Physical Review Letters 80 (23), 5145, 1998 | 451 | 1998 |
| Electronic and structural properties of sodium clusters JL Martins, J Buttet, R Car Physical Review B 31 (4), 1804, 1985 | 446 | 1985 |
| Two-dimensional self-assembly of supramolecular clusters and chains M Böhringer, K Morgenstern, WD Schneider, R Berndt, F Mauri, A De Vita, ... Physical Review Letters 83 (2), 324, 1999 | 445 | 1999 |
| Electronic structure and localized states at carbon nanotube tips DL Carroll, P Redlich, PM Ajayan, JC Charlier, X Blase, A De Vita, R Car Physical review letters 78 (14), 2811, 1997 | 443 | 1997 |
| Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K A Pasquarello, K Laasonen, R Car, C Lee, D Vanderbilt Physical review letters 69 (13), 1982, 1992 | 436 | 1992 |
| The role of vacancy defects and holes in the fracture of carbon nanotubes SL Mielke, D Troya, S Zhang, JL Li, S Xiao, R Car, RS Ruoff, GC Schatz, ... Chemical Physics Letters 390 (4-6), 413-420, 2004 | 430 | 2004 |
| Structural, Dymanical, and Electronic Properties of Amorphous Silicon: An ab initio Molecular-Dynamics Study R Car, M Parrinello Physical review letters 60 (3), 204, 1988 | 418 | 1988 |
