| 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 | 10187 | 2017 |
| 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 | 3465 | 2015 |
| 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 | 3101 | 2006 |
| 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 | 1790 | 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 | 1686 | 2010 |
| 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), 2021 | 1254 | 2021 |
| Long-range correlation energy calculated from coupled atomic response functions A Ambrosetti, AM Reilly, RA DiStasio, A Tkatchenko The Journal of chemical physics 140 (18), 2014 | 801 | 2014 |
| 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 | 721 | 2017 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Structural Science 72 (4), 439-459, 2016 | 702 | 2016 |
| Journal of Physics: Conference Series W Dai, CE Davis, M Epton, M Frank Journal of Physics: Conference Series 2021, 011001, 1978 | 595* | 1978 |
| Electrocatalysis in alkaline media and alkaline membrane-based energy technologies Y Yang, CR Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, ... Chemical reviews 122 (6), 6117-6321, 2022 | 471 | 2022 |
| 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 | 411 | 2018 |
| Dispersion-corrected Møller–Plesset second-order perturbation theory A Tkatchenko, RA DiStasio, M Head-Gordon, M Scheffler The Journal of chemical physics 131 (9), 2009 | 363 | 2009 |
| 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 | 332 | 2014 |
| 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 | 331 | 2016 |
| 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 | 299 | 2007 |
| 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 | 285 | 2018 |
| 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 | 267 | 2012 |
| Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes L Song, N Fu, BG Ernst, WH Lee, MO Frederick, RA DiStasio Jr, S Lin Nature Chemistry 12 (8), 747-754, 2020 | 264 | 2020 |
| Accurate molecular polarizabilities with coupled cluster theory and machine learning DM Wilkins, A Grisafi, Y Yang, KU Lao, RA DiStasio Jr, M Ceriotti Proceedings of the National Academy of Sciences 116 (9), 3401-3406, 2019 | 242 | 2019 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
