| 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 | 29831 | 2009 |
| Unified Approach for Molecular Dynamics and Density Functional Theory R Car, M Parrinello Phys. Rev. Lett 55 (22), 2471, 1985 | 14015 | 1985 |
| 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 | 7707 | 2017 |
| 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 | 4855 | 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 | 4389 | 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 | 4361 | 2007 |
| Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics L Zhang, J Han, H Wang, R Car, W E Physical review letters 120 (14), 143001, 2018 | 1902 | 2018 |
| 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 | 1671 | 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 | 1582 | 2012 |
| Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... The Journal of chemical physics 152 (15), 2020 | 1377 | 2020 |
| ‘‘Ab initio’’ liquid water K Laasonen, M Sprik, M Parrinello, R Car The Journal of chemical physics 99 (11), 9080-9089, 1993 | 776 | 1993 |
| Theory of quantum annealing of an Ising spin glass GE Santoro, R Martonák, E Tosatti, R Car Science 295 (5564), 2427-2430, 2002 | 754 | 2002 |
| 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 | 736 | 2006 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 624 | 2016 |
| Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics K Laasonen, R Car, C Lee, D Vanderbilt Physical Review B 43 (8), 6796, 1991 | 587 | 1991 |
| Metastable liquid–liquid transition in a molecular model of water JC Palmer, F Martelli, Y Liu, R Car, AZ Panagiotopoulos, PG Debenedetti Nature 510 (7505), 385-388, 2014 | 547 | 2014 |
| Identification of Raman defect lines as signatures of ring structures in vitreous silica A Pasquarello, R Car Physical Review Letters 80 (23), 5145, 1998 | 541 | 1998 |
| End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems L Zhang, J Han, H Wang, W Saidi, R Car Advances in neural information processing systems 31, 2018 | 535 | 2018 |
| Orbital formulation for electronic-structure calculations with linear system-size scaling F Mauri, G Galli, R Car Physical Review B 47 (15), 9973, 1993 | 533 | 1993 |
| Active learning of uniformly accurate interatomic potentials for materials simulation L Zhang, DY Lin, H Wang, R Car, W E Physical Review Materials 3 (2), 023804, 2019 | 519 | 2019 |
