Hsin-Yu Ko

Previous Scheduled Teaching

Published Intellectual Contributions

Journal Article

• Li, K., Ko, H., DiStasio, R.A., Damle, A. (2024). Unambiguous and robust formulation for Wannier localization. Physical Review B. 110 (8) American Physical Society (APS). https://doi.org/10.1103/physrevb.110.085127
• Singh, S., Ghafariasl, M., Ko, H., Gamage, S., DiStasio, R.A., Snure, M., Abate, Y. (2024). Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus. Advanced Materials Interfaces. Wiley. https://doi.org/10.1002/admi.202400326
• Ko, H., Calegari Andrade, M.F., Sparrow, Z.M., Zhang, J., DiStasio, R.A. (2023). High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach. Journal of Chemical Theory and Computation. 19 (13) 4182-4201. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.jctc.2c00827
• Yang, Y., Shao, Y., Lu, X., Yang, Y., Ko, H., DiStasio, R.A., DiSalvo, F.J., Muller, D.A., Abruña, H.D. (2022). Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy. Journal of the American Chemical Society. 144 (34) 15698-15708. American Chemical Society (ACS). https://doi.org/10.1021/jacs.2c05989
• Yang, Y., Peltier, C.R., Zeng, R., Schimmenti, R., Li, Q., Huang, X., Yan, Z., Potsi, G., Selhorst, R., Lu, X., Xu, W., Tader, M., Soudackov, A.V., Zhang, H., Krumov, M., Murray, E., Xu, P., Hitt, J., Xu, L., Ko, H., Ernst, B.G., Bundschu, C., Luo, A., Markovich, D., Hu, M., He, C., Wang, H., Fang, J., DiStasio, R.A., Kourkoutis, L.F., Singer, A., Noonan, K.J., Xiao, L., Zhuang, L., Pivovar, B.S., Zelenay, P., Herrero, E., Feliu, J.M., Suntivich, J., Giannelis, E.P., Hammes-Schiffer, S., Arias, T., Mavrikakis, M., Mallouk, T.E., Brock, J.D., Muller, D.A., DiSalvo, F.J., Coates, G.W., Abruña, H.D. (2022). Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies. Chemical Reviews. 122 (6) 6117-6321. American Chemical Society (ACS). https://doi.org/10.1021/acs.chemrev.1c00331
• You, W., Ganley, J.M., Ernst, B.G., Peltier, C.R., Ko, H., DiStasio, R.A., Knowles, R.R., Coates, G.W. (2021). Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes. Chemical Science. 12 (11) 3898-3910. Royal Society of Chemistry (RSC). https://doi.org/10.1039/d0sc05789d
• Ko, H., Santra, B., DiStasio, R.A. (2021). Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles. Journal of Chemical Theory and Computation. 17 (12) 7789-7813. American Chemical Society (ACS). https://doi.org/10.1021/acs.jctc.0c01194
• Calegari Andrade, M.F., Ko, H., Zhang, L., Car, R., Selloni, A. (2020). Free energy of proton transfer at the water–TiO₂ interface from ab initio deep potential molecular dynamics. Chemical Science. 11 (9) 2335-2341. Royal Society of Chemistry (RSC). https://doi.org/10.1039/c9sc05116c
• Andreani, C., Romanelli, G., Parmentier, A., Senesi, R., Kolesnikov, A.I., Ko, H., Calegari Andrade, M.F., Car, R. (2020). Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations. The Journal of Physical Chemistry Letters. 11 (21) 9461-9467. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.jpclett.0c02547
• Ko, H., Jia, J., Santra, B., Wu, X., Car, R., DiStasio, Jr, R.A. (2020). Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance.. Journal of Chemical Theory and Computation. 16 (6) 3757-3785.
• Tang, F., Jiang, X., Ko, H., Xu, J., Topsakal, M., Hao, G., N'Diaye, A.T., Dowben, P.A., Lu, D., Xu, X., Wu, X. (2020). Probing ferroelectricity by x-ray absorption spectroscopy in molecular crystals. Other. 4 (3) American Physical Society (APS). https://doi.org/10.1103/physrevmaterials.4.034401
• Suh, T., Yang, Y., Zhao, P., Lao, K.U., Ko, H., Wong, J., DiStasio, Jr, R.A., Engstrom, J.R. (2020). Competitive Adsorption as a Route to Area-Selective Deposition.. ACS Applied Materials & Interfaces. 12 (8) 9989-9999.
• Ko, H., Zhang, L., Santra, B., Wang, H., E, W., DiStasio Jr, R.A., Car, R. (2019). Isotope effects in liquid water via deep potential molecular dynamics. Molecular Physics. 117 (22) 3269-3281. Informa UK Limited. https://doi.org/10.1080/00268976.2019.1652366
• Hoja, J., Ko, H., Neumann, M.A., Car, R., DiStasio, R.A., Tkatchenko, A. (2019). Reliable and practical computational description of molecular crystal polymorphs. Science Advances. 5 (1) American Association for the Advancement of Science (AAAS). http://dx.doi.org/10.1126/sciadv.aau3338
• Santra, B., Ko, H., Yeh, Y., Martelli, F., Kaganovich, I., Raitses, Y., Car, R. (2018). Root-growth of boron nitride nanotubes: experiments and ab initio simulations. Nanoscale. 10 (47) 22223-22230. Royal Society of Chemistry (RSC). https://doi.org/10.1039/c8nr06217j
• Calegari Andrade, M.F., Ko, H., Car, R., Selloni, A. (2018). Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO₂. The Journal of Physical Chemistry Letters. 9 (23) 6716-6721. American Chemical Society (ACS). https://doi.org/10.1021/acs.jpclett.8b03103
• Ko, H., DiStasio, R.A., Santra, B., Car, R. (2018). Thermal expansion in dispersion-bound molecular crystals. Other. 2 (5) American Physical Society (APS). https://doi.org/10.1103/physrevmaterials.2.055603
• Chen, M., Zheng, L., Santra, B., Ko, H., DiStasio Jr, R.A., Klein, M.L., Car, R., Wu, X. (2018). Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Other. 10 (4) 413-419. Springer Science and Business Media LLC. https://doi.org/10.1038/s41557-018-0010-2
• Zheng, L., Chen, M., Sun, Z., Ko, H., Santra, B., Dhuvad, P., Wu, X. (2018). Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. The Journal of Chemical Physics. 148 (16) AIP Publishing. http://dx.doi.org/10.1063/1.5023611
• Martelli, F., Ko, H., Borallo, C.C., Franzese, G. (2018). Structural properties of water confined by phospholipid membranes. Other. 13 (1) Springer Science and Business Media LLC. http://dx.doi.org/10.1007/s11467-017-0704-8
• Martelli, F., Ko, H., Oğuz, E.C., Car, R. (2018). Local-order metric for condensed-phase environments. Physical Review B. 97 (6) American Physical Society (APS). https://doi.org/10.1103/physrevb.97.064105
• Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, Jr, R.A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO.. Other. 29 (46) 465901.
• Chen, M., Ko, H., Remsing, R.C., Calegari Andrade, M.F., Santra, B., Sun, Z., Selloni, A., Car, R., Klein, M.L., Perdew, J.P., Wu, X. (2017). Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences. 114 (41) 10846-10851. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1712499114
• Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio Jr, R.A., Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C., Gee, T.S., de Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, J., de Klerk, N.J., Ko, H., Kuleshova, L.N., Li, X., Lohani, S., Leusen, F.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R. (2016). Report on the sixth blind test of organic crystal structure prediction methods. Other. 72 (4) 439-459. International Union of Crystallography (IUCr). https://doi.org/10.1107/s2052520616007447
• Shen, Y., Ko, H., Ai, Q., Peng, S., Jin, B. (2014). Molecular Split-Ring Resonators Based on Metal String Complexes. The Journal of Physical Chemistry C. 118 (7) 3766-3773. American Chemical Society (ACS). https://doi.org/10.1021/jp410619d