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

The Journal of chemical physics, 2018-04, Vol.148 (16), p.164505-164505

2018

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Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

Physical review letters, 2018-09, Vol.121 (13), p.137401-137401, Article 137401

2018

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The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins

Crystals (Basel), 2023-03, Vol.13 (3), p.405

2023

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Role of proton ordering in adsorption preference of polar molecule on ice surface

Proceedings of the National Academy of Sciences - PNAS, 2012-08, Vol.109 (33), p.13177-13181

2012

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Liquid-liquid phase transition in water

Science China. Physics, mechanics & astronomy, 2014-05, Vol.57 (5), p.810-818

2014

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Moiré Phonons in Magic-Angle Twisted Bilayer Graphene

Nano letters, 2022-10, Vol.22 (19), p.7791-7797

2022

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Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

Frontiers of physics, 2018-02, Vol.13 (1), p.15-24, Article 138204

2018

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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

Nature chemistry, 2016-09, Vol.8 (9), p.831-836

2016

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The Influence of Surface Chemistry on Critical Current Density for Garnet Electrolyte

Advanced functional materials, 2022-06, Vol.32 (23), p.n/a

2022

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Inorganic Low k Cage-molecular Crystals

Nano letters, 2021-01, Vol.21 (1), p.203-208

2021

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On-Surface Synthesis of All-cis Standing Phenanthrene Polymers upon Selective C–H Bond Activation

The journal of physical chemistry letters, 2020-07, Vol.11 (13), p.5022-5028

2020

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Molecular dynamics simulation of ammonium ion removal by freezing concentration

Nano express, 2022-12, Vol.3 (4), p.45005

2022

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Role of the structural order of the hydration layer in regulating the heterogeneous ice nucleation efficiency

Journal of molecular liquids, 2024-10, Vol.412, p.125854, Article 125854

2024

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On-Surface Synthesis of C144 Hexagonal Coronoid with Zigzag Edges

ACS nano, 2022-07, Vol.16 (7), p.10600-10607

2022

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Elastic Properties of High-Symmetry Sb4O6 Cage-Molecular Crystal

The journal of physical chemistry letters, 2021-09, Vol.12 (37), p.9011-9019

2021

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Elastic Properties of High-Symmetry Sb 4 O 6 Cage-Molecular Crystal

The journal of physical chemistry letters, 2021-09, Vol.12 (37), p.9011-9019

2021

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Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

Physical review letters, 2018-09, Vol.121 (13)

2018

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Importance of nuclear quantum effects on the hydration of chloride ion

Physical review materials, 2021-01, Vol.5 (1), Article L012801

2021

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

The Journal of chemical physics, 2018-04, Vol.148 (16)

2018

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A Route toward Digital Manipulation of Water Nanodroplets on Surfaces

ACS nano, 2014-04, Vol.8 (4), p.3955-3960

2014

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Ab initio theory and modeling of water

Proceedings of the National Academy of Sciences - PNAS, 2017-09, Vol.114 (41)

2017

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X-ray absorption of liquid water by advanced ab initio methods

Physical review. B, 2017-09, Vol.96 (10), Article 104202

2017

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X-ray absorption of liquid water by advanced ab initio methods

Physical review. B, 2017-09, Vol.96 (10)

2017

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Progress in the structural and physical properties of ice surface

SCIENTIA SINICA Physica, Mechanica & Astronomica, 2013-09, Vol.43 (10), p.1144-1150

2013

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Ab initio theory and modeling of water

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

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins

Role of proton ordering in adsorption preference of polar molecule on ice surface

Liquid-liquid phase transition in water

Moiré Phonons in Magic-Angle Twisted Bilayer Graphene

Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

The Influence of Surface Chemistry on Critical Current Density for Garnet Electrolyte

Inorganic Low k Cage-molecular Crystals

On-Surface Synthesis of All-cis Standing Phenanthrene Polymers upon Selective C–H Bond Activation

Molecular dynamics simulation of ammonium ion removal by freezing concentration

Role of the structural order of the hydration layer in regulating the heterogeneous ice nucleation efficiency

On-Surface Synthesis of C144 Hexagonal Coronoid with Zigzag Edges

Elastic Properties of High-Symmetry Sb4O6 Cage-Molecular Crystal

Elastic Properties of High-Symmetry Sb 4 O 6 Cage-Molecular Crystal

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

Importance of nuclear quantum effects on the hydration of chloride ion

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

A Route toward Digital Manipulation of Water Nanodroplets on Surfaces

Ab initio theory and modeling of water

X-ray absorption of liquid water by advanced ab initio methods

X-ray absorption of liquid water by advanced ab initio methods

Progress in the structural and physical properties of ice surface

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