| 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 | 8114 | 2017 |
| 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 | 641 | 2016 |
| Ab initio theory and modeling of water M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ... Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017 | 410 | 2017 |
| 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 | 345 | 2022 |
| 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, 413-419, 2018 | 245 | 2018 |
| Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics MFC Andrade, HY Ko, L Zhang, R Car, A Selloni Chemical Science 11 (9), 2335-2341, 2020 | 222 | 2020 |
| Reliable and practical computational description of molecular crystal polymorphs J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio Jr, A Tkatchenko Science Advances 5 (1), eaau3338, 2019 | 196 | 2019 |
| Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2 MF Calegari Andrade, HY Ko, R Car, A Selloni The journal of physical chemistry letters 9 (23), 6716-6721, 2018 | 100 | 2018 |
| Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu The Journal of Chemical Physics 148 (16), 2018 | 86 | 2018 |
| Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes W You, JM Ganley, BG Ernst, CR Peltier, HY Ko, RA DiStasio, ... Chemical Science 12 (11), 3898-3910, 2021 | 67 | 2021 |
| Structural properties of water confined by phospholipid membranes F Martelli, HY Ko, CC Borallo, G Franzese Frontiers of Physics 13, 1-8, 2018 | 60 | 2018 |
| Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance HY Ko, J Jia, B Santra, X Wu, R Car, RA DiStasio Jr Journal of chemical theory and computation 16 (6), 3757-3785, 2020 | 57 | 2020 |
| Local-order metric for condensed-phase environments F Martelli, HY Ko, EC Oğuz, R Car Physical Review B 97 (6), 064105, 2018 | 54 | 2018 |
| Isotope effects in liquid water via deep potential molecular dynamics HY Ko, L Zhang, B Santra, H Wang, W E, RA DiStasio Jr, R Car Molecular Physics 117 (22), 3269-3281, 2019 | 49 | 2019 |
| Competitive adsorption as a route to area-selective deposition T Suh, Y Yang, P Zhao, KU Lao, HY Ko, J Wong, RA DiStasio Jr, ... ACS applied materials & interfaces 12 (8), 9989-9999, 2020 | 34 | 2020 |
| Elucidating cathodic corrosion mechanisms with operando electrochemical transmission electron microscopy Y Yang, YT Shao, X Lu, Y Yang, HY Ko, RA DiStasio Jr, FJ DiSalvo, ... Journal of the American Chemical Society 144 (34), 15698-15708, 2022 | 31 | 2022 |
| Thermal expansion in dispersion-bound molecular crystals HY Ko, RA DiStasio Jr, B Santra, R Car Physical Review Materials 2 (5), 055603, 2018 | 30 | 2018 |
| Root-growth of boron nitride nanotubes: experiments and ab initio simulations B Santra, HY Ko, YW Yeh, F Martelli, I Kaganovich, Y Raitses, R Car Nanoscale 10 (47), 22223-22230, 2018 | 24 | 2018 |
| Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and … HY Ko, B Santra, RA DiStasio Jr Journal of Chemical Theory and Computation 17 (12), 7789-7813, 2021 | 22 | 2021 |
| Hydrogen dynamics in supercritical water probed by neutron scattering and computer simulations C Andreani, G Romanelli, A Parmentier, R Senesi, AI Kolesnikov, HY Ko, ... The Journal of Physical Chemistry Letters 11 (21), 9461-9467, 2020 | 16 | 2020 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
