Hsin-Yu Ko

Cornell University — United States

Physics and Astronomy · Physical Sciences

17h-index2.8kcitations39works0.02yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(11), X-ray Diffraction in Crystallography(9), Advanced Chemical Physics Studies(8), Quantum, superfluid, helium dynamics(6), Computational Drug Discovery Methods(3)

Publications39 total

Unambiguous and robust formulation for Wannier localization
Physical review. B./Physical review. B·2024Open Access
Substrate Induced van der Waals Force Effect on the Stability of Violet Phosphorous
arXiv (Cornell University)·2023Open Access
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The <tt>SeA</tt> Approach
Journal of Chemical Theory and Computation·2023· 11 cited
An unambiguous and robust formulation for Wannier localization
arXiv (Cornell University)·2023· 2 citedOpen Access
Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy
Journal of the American Chemical Society·2022· 56 cited
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
arXiv (Cornell University)·2022Open Access
Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Chemical Reviews·2022· 475 citedOpen Access
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based <i>Ab Initio</i> Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
Journal of Chemical Theory and Computation·2021· 21 citedOpen Access
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes
Chemical Science·2021· 72 citedOpen Access
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations
The Journal of Physical Chemistry Letters·2020· 20 citedOpen Access
Inversion Symmetry Breaking Probed by X-ray Absorption Spectroscopy in H-bonded Organic Ferroelectric Crystal
Bulletin of the American Physical Society·2020
Probing ferroelectricity by X-ray absorption spectroscopy in molecular crystals
Insecta mundi·2020· 5 cited
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based <i>Ab Initio</i> Molecular Dynamics. 1. Theory, Algorithm, and Performance
Journal of Chemical Theory and Computation·2020· 53 citedOpen Access
Competitive Adsorption as a Route to Area-Selective Deposition
ACS Applied Materials & Interfaces·2020· 25 cited
Free energy of proton transfer at the water–TiO<sub>2</sub> interface from <i>ab initio</i> deep potential molecular dynamics
Chemical Science·2020· 247 citedOpen Access
Deep Potential training data for subcritical and supercritical water
2020Open Access
Isotope effects in liquid water via deep potential molecular dynamics
Molecular Physics·2019· 76 citedOpen Access
Theoretical Studies of Water by Climbing Jacob's Ladder with Deep Learning
Bulletin of the American Physical Society·2019
Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory
Bulletin of the American Physical Society·2019
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO<sub>2</sub>
The Journal of Physical Chemistry Letters·2018· 96 cited
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Frequent Co-authors

Robert A. DiStasio(23), Roberto Car(21), Biswajit Santra(11), Xifan Wu(8), Johannes Hoja(7), Alexandre Tkatchenko(7), Marcos F. Calegari Andrade(7), Mohan Chen(5), Annabella Selloni(4), Fausto Martelli(4), Michael L. Klein(3), Lixin Zheng(3), Linfeng Zhang(3), Zachary M. Sparrow(3), Álvaro Vázquez‐Mayagoitia(2), Zhaoru Sun(2), John P. Perdew(2), Yao Yang(2), Cheyenne R. Peltier(2), Xinyao Lu(2)