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List of works by Hsin-Yu Ko

Ab initio theory and modeling of water

scientific article published on 25 September 2017

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

Competitive Adsorption as a Route to Area-Selective Deposition

scientific article published on 11 February 2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance

scientific article published on 11 February 2020

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

scientific article published on 14 November 2021

Free energy of proton transfer at the water-TiO<sub>2</sub> interface from <i>ab initio</i> deep potential molecular dynamics

scientific article published on 28 January 2020

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

scientific article published on 27 October 2020

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

scientific article published on 12 March 2018

Isotope effects in liquid water via deep potential molecular dynamics

scientific article published on 15 October 2019

Reliable and practical computational description of molecular crystal polymorphs

scientific article published on 11 January 2019

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

scientific article published on 21 September 2018

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

scientific article published on 01 April 2018

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO

scientific article published on 12 November 2018

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