- K Li, HY Ko, RA DiStasio Jr, A Damle, "An unambiguous and robust formulation for Wannier localization," arXiv (2023).
- S Singh, M Ghafariasl, HY Ko, S Gamage, RA DiStasio Jr, M Snure, Y Abate, "Substrate Induced van der Waals Force Effect on the Stability of Violet Phosphorous," arXiv (2023).
- HY Ko, MF Calegari Andrade, ZM Sparrow, J Zhang, RA DiStasio Jr, "High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach," J. Chem. Theory Comput. 19, 4182 (2023).
- Y Yang, YT Shao, X Lu, Y Yang, HY Ko, RA DiStasio Jr, FJ DiSalvo, DA Muller, HD Abruña, "Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy," J. Am. Chem. Soc., 144, 15698 (2022).
- Y Yang, C R Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, R Selhorst, X Lu, W Xu, M Tader, A V Soudackov, H Zhang, M Krumov, E Murray, P Xu, J Hitt, L Xu, HY Ko, BG Ernst, C Bundschu, A Luo, D Markovich, M Hu, C He, H Wang, J Fang, RA DiStasio Jr, LF Kourkoutis, A Singer, KJT Noonan, L Xiao, L Zhuang, BS Pivovar, P Zelenay, E Herrero, JM Feliu, J Suntivich, EP Giannelis, S Hammes-Schiffer, T Arias, M Mavrikakis, TE Mallouk, JD Brock, DA Muller, FJ DiSalvo, GW Coates, HD Abruña, "Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies," Chem. Rev. 112, 6117 (2022).
- HY Ko, B Santra, RA DiStasio Jr, "Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles," J. Chem. Theory Comput. 17, 7789 (2021).
- W You, JM Ganley, BG Ernst, C Peltier, HY Ko, RA DiStasio Jr, RR Knowles, GW Coates, "Expeditious Synthesis of Aromatic-Free Piperidinium-Functionalized Polyethylene as Alkaline Anion Exchange Membranes," Chem. Sci. \textbf{12}, 3898 (2021).
- C Andreani, G Romanelli, A Parmentier, R Senesi, AI Kolesnikov, HY Ko, MF Calegari Andrade, R Car, "Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations," J. Phys. Chem. Lett. 11, 9461 (2020).
- HY Ko, J Jia, B Santra, X Wu, R Car, RA DiStasio Jr, "Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance," J. Chem. Theory Comput. 16, 3757 (2020).
- F Tang, X Jiang, HY Ko, J Xu, M Topsakal, G Hao, AT N'Diaye, PA Dowben, D Lu, X Xu, X Wu, "Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal," Phys. Rev. Materials 4, 034401 (2020).
- T Suh, Y Yang, P Zhao, KU Lao, HY Ko, J Wang, RA DiStasio Jr, J Engstrom, "Competitive Adsorption as a Route to Area-Selective Deposition," ACS Appl. Mater. Interfaces 12, 9989 (2020).
- MF Calegari Andrade, HY Ko, L Zhang, R Car, A Selloni, "Free Energy of Proton Transfer at the Water - TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics," Chem. Sci. 11, 2335 (2020).
- HY Ko, L Zhang, B Santra, H Wang, W E, RA DiStasio Jr, R Car, "Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics," Mol. Phys. 117, 3269 (2019)..
- J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio Jr, A Tkatchenko, "Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs," Science Adv. 5, eaau3338 (2019).
- HY Ko, "First-Principles Study on the Structural and Thermal Properties of Molecular Crystals and Liquids," Princeton University (2019).
- MF Calegari Andrade, HY Ko, R Car, A Selloni, "Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2," J. Phys. Chem. Lett. 9, 6716 (2018).
- B Santra, HY Ko, Y W Yeh, F Martelli, I Kaganovich, Y Raitses, R Car, "Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations," Nanoscale 10, 22223 (2018).
- HY Ko, RA DiStasio Jr, B Santra, R Car, "Thermal Expansion in Dispersion-Bound Molecular Crystals," Phys. Rev. Materials 2, 055603 (2018).
- L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu, "Structural, Electronic, and Dynamical Properties of Liquid Water by Ab Initio Molecular Dynamics Based on SCAN Functional within the Canonical Ensemble," J. Chem. Phys. 148, 164505 (2018).
- M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu, "Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer," Nat. Chem. 10, 413 (2018).
- F Martelli, HY Ko, EC Oguz, R Car, "Local-Order Metric for Condensed-Phase Environments," Phys. Rev. B 97, 064105 (2018).
- F Martelli, HY Ko, CC Borallo, G Franzese, "Structural Properties of Water Confined by Phospholipid Membranes," Front. Phys. 13, 136801 (2018).
- P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, AD Corso, S de Gironcoli, P Delugas, RA DiStasio Jr, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, HY Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen, HV Nguyen, A Otero-de-la-Roza, L Paulatto, S Poncé, D Rocca, R Sabatini, B Santra, M Schlipf, AP Seitsonen, A Smogunov, I Timrov, T Thonhauser, P Umari, N Vast, X Wu, S Baroni, "Advanced Capabilities for Materials Modelling with Quantum ESPRESSO," J. Phys.: Condens. Matter 29, 465901 (2017).
- M Chen, HY Ko, RC Remsing, MF Calegari~Andrade, B Santra, Z Sun, A Selloni, R Car, ML Klein, JP Perdew, X Wu, "Ab Initio Theory and Modeling of Water," Proc. Natl. Acad. Sci. USA 114, 10846 (2017).
- AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, JG Brandenburg, PJ Bygrave, R Bylsma, JE Campbell, R Car, DH Case, R Chadha, JC Cole, K Cosburn, HM Cuppen, F Curtis, GM Day, RA DiStasio Jr, A Dzyabchenko, BP van Eijck, DM Elking, JA van den Ende, JC Facelli, MB Ferraro, L Fusti-Molnar, CA Gatsiou, TS Gee, R de Gelder, LM Ghiringhelli, H Goto, S Grimme, R Guo, DWM Hofmann, J Hoja, RK Hylton, L Iuzzolino, W Jankiewicz, DT de Jong, J Kendrick, NJJ de Klerk, HY Ko, LN Kuleshova, X Li, S Lohani, FJJ Leusen, AM Lund, J Lv, Y Ma, N Marom, AE Masunov, P McCabe, DP McMahon, H Meekes, MP Metz, AJ Misquitta, S Mohamed, B Monserrat, RJ Needs, MA Neumann, J Nyman, S Obata, H Oberhofer, AR Oganov, AM Orendt, GI Pagola, CC Pantelides, CJ Pickard, R Podeszwa, LS Price, SL Price, A Pulido, MG Read, K Reuter, E Schneider, C Schober, GP Shields, P Singh, IJ Sugden, K Szalewicz, CR Taylor, A Tkatchenko, ME Tuckerman, F Vacarro, M Vasileiadis, A Vazquez-Mayagoitia, L Vogt, Y Wang, RE Watson, GA de Wijs, J Yang, Q Zhu, CR Groom, "Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods," Acta Crystallogr., Sect. B: Struct. Sci. 72, 439 (2016).
- Y Shen, HY Ko, Q Ai, SM Peng, BY Jin, "Molecular Split-Ring Resonators Based on Metal String Complexes," J. Phys. Chem. C 118, 3766 (2014).
