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Ab initio theory and modeling of water

Proceedings of the National Academy of Sciences - PNAS, 2017-10, Vol.114 (41), p.10846-10851

2017

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Raman spectrum and polarizability of liquid water from deep neural networks

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1592-162

2020

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Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics

Chemical science (Cambridge), 2020-03, Vol.11 (9), p.2335-2341

2020

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High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.4182-4201

2023

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

The journal of physical chemistry letters, 2020-11, Vol.11 (21), p.9461-9467

2020

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When do short-range atomistic machine-learning models fall short?

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034111-034111

2021

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Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations

The journal of physical chemistry letters, 2023-06, Vol.14 (24), p.5560-5566

2023

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Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2

The journal of physical chemistry letters, 2018-12, Vol.9 (23), p.6716-6721

2018

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Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

Chemical science (Cambridge), 2021-04, Vol.12 (16), p.5865-5873

2021

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Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations

Proceedings of the National Academy of Sciences - PNAS, 2023-01, Vol.120 (2), p.1-e2212250120

2023

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Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

ACS applied materials & interfaces, 2024-06, Vol.16 (24), p.31687-31695

2024

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Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water

The journal of physical chemistry letters, 2024-07, Vol.15 (26), p.6872-6879

2024

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Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The journal of physical chemistry letters, 2024-07, Vol.15 (26), p.6818-6825

2024

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Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia

Chemical science (Cambridge), 2024-08, Vol.15 (33), p.13173-13180

2024

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Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

Chemical communications (Cambridge, England), 2023-09, Vol.59 (72), p.10737-10740

2023

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Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

Journal of physical chemistry. C, 2023-05, Vol.127 (20), p.9750-9758

2023

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Water dissociation at the water-rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

Proceedings of the National Academy of Sciences - PNAS, 2023-01, Vol.120 (2), p.e2212250120

2023

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Integrating Machine Learning Potential and X‑ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Chemistry of materials, 2024-05, Vol.36 (9), p.4144-4156

2024

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Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2

The journal of physical chemistry letters, 2018-12, Vol.9 (23), p.6716-6721

2018

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Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine)

Journal of the American Chemical Society, 2024-08

2024

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Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics

The Journal of chemical physics, 2023-09, Vol.159 (10)

2023

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Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H 2 and O 2 Evolution

ACS applied materials & interfaces, 2023-04, Vol.15 (14), p.17814-17824

2023

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Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution

ACS applied materials & interfaces, 2023-04, Vol.15 (14), p.17814-17824

2023

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Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO 2 capture

Chemical communications (Cambridge, England), 2023-09, Vol.59 (72), p.10737-10740

2023

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Probing the active sites of oxide encapsulated electrocatalysts with controllable oxygen evolution selectivity

EES catalysis, 2024-07, Vol.2 (4), p.953-967

2024

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Ab initio theory and modeling of water

Raman spectrum and polarizability of liquid water from deep neural networks

Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

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

When do short-range atomistic machine-learning models fall short?

Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations

Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia

Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

Water dissociation at the water-rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

Integrating Machine Learning Potential and X‑ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2

Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine)

Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H 2 and O 2 Evolution

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution

Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO 2 capture

Probing the active sites of oxide encapsulated electrocatalysts with controllable oxygen evolution selectivity

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