| 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 | 4323 | 2017 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2762 | 2006 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 2638 | 2015 |
| 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 | 1293 | 2012 |
| Current status of the AMOEBA polarizable force field JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ... The journal of physical chemistry B 114 (8), 2549-2564, 2010 | 1257 | 2010 |
| Long-range correlation energy calculated from coupled atomic response functions A Ambrosetti, AM Reilly, RA DiStasio Jr, A Tkatchenko The Journal of chemical physics 140 (18), 18A508, 2014 | 532 | 2014 |
| 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 | 470 | 2016 |
| First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications J Hermann, RA DiStasio Jr, A Tkatchenko Chemical Reviews 117 (6), 4714-4758, 2017 | 433 | 2017 |
| Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies RA DiStasio Jr, M Head-Gordon Molecular Physics 105 (8), 1073-1083, 2007 | 268 | 2007 |
| The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water RA DiStasio Jr, B Santra, Z Li, X Wu, R Car J. Chem. Phys. 141, 084502, 2014 | 254 | 2014 |
| Dispersion-corrected Møller–Plesset second-order perturbation theory A Tkatchenko, RA DiStasio Jr, M Head-Gordon, M Scheffler The Journal of chemical physics 131 (9), 094106, 2009 | 251 | 2009 |
| Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain S Xie, L Tu, Y Han, L Huang, K Kang, KU Lao, P Poddar, C Park, ... Science 359 (6380), 1131-1136, 2018 | 245 | 2018 |
| Wavelike charge density fluctuations and van der Waals interactions at the nanoscale A Ambrosetti, N Ferri, RA DiStasio Jr, A Tkatchenko Science 351 (6278), 1171-1176, 2016 | 245 | 2016 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 084801, 2021 | 238 | 2021 |
| Collective many-body van der Waals interactions in molecular systems RA DiStasio Jr, OA von Lilienfeld, A Tkatchenko Proceedings of the National Academy of Sciences 109 (37), 14791-14795, 2012 | 223 | 2012 |
| Many-body van der Waals interactions in molecules and condensed matter RA DiStasio, VV Gobre, A Tkatchenko Journal of Physics: Condensed Matter 26 (21), 213202, 2014 | 196 | 2014 |
| Hard numbers for large molecules: Toward exact energetics for supramolecular systems A Ambrosetti, D Alfè, RA DiStasio Jr, A Tkatchenko The Journal of Physical Chemistry Letters 5 (5), 849-855, 2014 | 177 | 2014 |
| Many‐body dispersion interactions in molecular crystal polymorphism N Marom, RA DiStasio Jr, V Atalla, S Levchenko, AM Reilly, ... Angewandte Chemie International Edition 52 (26), 6629-6632, 2013 | 171 | 2013 |
| Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem A Tkatchenko, A Ambrosetti, RA DiStasio Jr The Journal of Chemical Physics 138 (7), 074106, 2013 | 170 | 2013 |
| Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu Nature chemistry 10 (4), 413-419, 2018 | 157 | 2018 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
