Hsin-Yu Ko
Hsin-Yu Ko
Postdoctoral Fellow, Chemistry and Chemical Biology, Cornell University
Verified email at cornell.edu
Title
Cited by
Cited by
Year
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
17322017
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
3092016
Ab initio theory and modeling of water
M Chen, HY Ko, RC Remsing, MFC Andrade, B Santra, Z Sun, A Selloni, ...
Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017
1512017
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
932018
Reliable and practical computational description of molecular crystal polymorphs
J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio, A Tkatchenko
Science advances 5 (1), eaau3338, 2019
502019
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
312018
Local-order metric for condensed-phase environments
F Martelli, HY Ko, EC Oğuz, R Car
Physical Review B 97 (6), 064105, 2018
272018
Structural properties of water confined by phospholipid membranes
F Martelli, HY Ko, CC Borallo, G Franzese
Frontiers of Physics 13 (1), 136801, 2018
262018
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), 164505, 2018
222018
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
192020
Thermal expansion in dispersion-bound molecular crystals
HY Ko, RA DiStasio Jr, B Santra, R Car
Physical Review Materials 2 (5), 055603, 2018
152018
Molecular split-ring resonators based on metal string complexes
Y Shen, HY Ko, Q Ai, SM Peng, BY Jin
The Journal of Physical Chemistry C 118 (7), 3766-3773, 2014
142014
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
82018
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance
HY Ko, J Jia, B Santra, X Wu, R Car, RA DiStasio
Journal of Chemical Theory and Computation, 2020
62020
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
32019
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $ Ab $$ Initio $ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric …
HY Ko, B Santra, RA DiStasio Jr
arXiv preprint arXiv:2011.07209, 2020
22020
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
12020
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, 9461-9467, 2020
2020
Deep Potential training data for subcritical and supercritical water
M Calegari Andrade, HY Ko, R Car
Princeton University, 2020
2020
Inversion Symmetry Breaking Probed by X-ray Absorption Spectroscopy in H-bonded Organic Ferroelectric Crystal
F Tang, X Jiang, HY Ko, J Xu, M Topsakal, G Hao, P Dowben, D Lu, X Xu, ...
Bulletin of the American Physical Society 65, 2020
2020
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