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Hsin-Yu Ko
Hsin-Yu Ko
Cornell University and University of North Texas
Bestätigte E-Mail-Adresse bei unt.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
67572017
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
5852016
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
3772017
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
2382022
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
2152018
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
1772020
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
1622019
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
882018
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
802018
Structural properties of water confined by phospholipid membranes
F Martelli, HY Ko, CC Borallo, G Franzese
Frontiers of Physics 13, 1-8, 2018
562018
Local-order metric for condensed-phase environments
F Martelli, HY Ko, EC Oğuz, R Car
Physical Review B 97 (6), 064105, 2018
542018
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
532021
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
432020
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
412019
Thermal expansion in dispersion-bound molecular crystals
HY Ko, RA DiStasio Jr, B Santra, R Car
Physical Review Materials 2 (5), 055603, 2018
282018
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
232018
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
222020
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
182022
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
162021
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
152020
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