Publications
2024 Spin-symmetry-enforced solution of the many-body Schrödinger equation with a deep neural network et al. ,
Nat Comput Sci 4 , 910-919 (2024).
Ultracompact Electrical Double Layers at TiO2 (110) Electrified Interfaces et al. ,
J. Am. Chem. Soc. 146 , 33443-33451 (2024).
Force and stress calculations with a neural-network wave function for solids Faraday Discuss. 254 , 529-541 (2024).
Unveiling sulfur vacancy pairs as bright and stable color centers in monolayer WS2 et al. ,
Nat Commun 15 , 9476 (2024).
In Situ Closing the van der Waals Gap of Two-Dimensional Materials et al. ,
J. Am. Chem. Soc. jacs.4c09842 (2024).
Regulating Anderson localization with structural defect disorder Chinese Phys. B 33 , 107201 (2024).
One-dimensional Dexter-type excitonic topological phase transition Phys. Rev. B 110 , 85418 (2024).
Degree of disorder-regulated ion transport through amorphous monolayer carbon et al. ,
RSC Adv. 14 , 17032-17040 (2024).
Imaging surface structure and premelting of ice Ih with atomic resolution et al. ,
Nature 630 , 375-380 (2024).
Electric Polarization from a Many-Body Neural Network Ansatz Phys. Rev. Lett. 132 , 176401 (2024).
Atomic-scale observation of localized phonons at FeSe/SrTiO3 interface et al. ,
Nat Commun 15 , 3418 (2024).
A computational framework for neural network-based variational Monte Carlo with Forward Laplacian et al. ,
Nat Mach Intell 6 , 209-219 (2024).
Variance extrapolation method for neural-network variational Monte Carlo Mach. Learn.: Sci. Technol. 5 , 015016 (2024).
Origin of dielectric polarization suppression in confined water from first principles et al. ,
Chem. Sci. 15 , 516-527 (2024).
Nanoscale one-dimensional close packing of interfacial alkali ions driven by water-mediated attraction et al. ,
Nat. Nanotechnol. 19 , 479-484 (2024).
2023 Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations et al. ,
Nat Commun 14 , 6131 (2023).
Phonon transition across an isotopic interface et al. ,
Nat Commun 14 , 2382 (2023).
Spin singlet pairing of bismuth in titania The Journal of Chemical Physics 159 , 174709 (2023).
Understanding the wetting of transition metal dichalcogenides from an ab initio perspective Phys. Rev. Research 5 , 23018 (2023).
Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond et al. ,
Phys. Rev. B 108 , 045111 (2023).
Hydrogen‐Bond‐Mediated Surface Functionalization of Boron Nitride Micro‐Lamellae toward High Thermal Conductive Papers et al. ,
Adv Materials Inter 10 , 2202196 (2023).
Tracking cubic ice at molecular resolution et al. ,
Nature 617 , 86-91 (2023).
Graphic Characterization and Clustering Configuration Descriptors of Determinant Space for Molecules J. Chem. Theory Comput. 19 , 2282-2290 (2023).
Towards the ground state of molecules via diffusion Monte Carlo on neural networks Nat Commun 14 , 1860 (2023).
Disorder-tuned conductivity in amorphous monolayer carbon et al. ,
Nature 615 , 56-61 (2023).
Towards an accurate description of one-dimensional pnictogen allotropes in nano-confinements Phys. Chem. Chem. Phys. 25 , 9256-9263 (2023).
Effects of Localized Interface Phonons on Heat Conductivity in Ingredient Heterogeneous Solids et al. ,
Chinese Phys. Lett. 40 , 36801 (2023).
Room‐Temperature Metal‐Catalyzed Ultrafast Gasification of Ultrathin Boron Flakes et al. ,
Adv Funct Materials 33 , 2210729 (2023).
2022 Heteroepitaxy of semiconducting 2H-MoTe2 thin films on arbitrary surfaces for large-scale heterogeneous integration et al. ,
Nat. Synth 1 , 701-708 (2022).
Interatomic force from neural network based variational quantum Monte Carlo The Journal of Chemical Physics 157 , 164104 (2022).
Visualizing Eigen/Zundel cations and their interconversion in monolayer water on metal surfaces et al. ,
Science 377 , 315-319 (2022).
General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo J. Chem. Theory Comput. 18 , 7233-7242 (2022).
Ab initio calculation of real solids via neural network ansatz Nat Commun 13 , 7895 (2022).
One-dimensional structures in nanoconfinement Acta Phys. Sin. 71 , 126101 (2022).
Quantum Tunnelling Driven H2 Formation on Graphene J. Phys. Chem. Lett. 13 , 3173-3181 (2022).
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides et al. ,
The Journal of Chemical Physics 156 , 124704 (2022).
The first-principles phase diagram of monolayer nanoconfined water et al. ,
Nature 609 , 512-516 (2022).
Fermionic neural network with effective core potential Phys. Rev. Research 4 , 013021 (2022).
Onset of metallic transition in molecular liquid hydrogen arXiv arXiv:2201.03157 (2022).
2021 Measuring phonon dispersion at an interface et al. ,
Nature 599 , 399-403 (2021).
Deep vacancy induced low-density fluxional interfacial water Phys. Rev. Research 3 , L042014 (2021).
A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules et al. ,
The Journal of Chemical Physics 154 , 164302 (2021).
Seeded 2D epitaxy of large-area single-crystal films of the van der Waals semiconductor 2H MoTe2 et al. ,
Science 372 , 195-200 (2021).
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries et al. ,
Phys. Rev. Lett. 126 , 136001 (2021).
2020 The color center singlet state of oxygen vacancies in TiO2 et al. ,
The Journal of Chemical Physics 153 , 204704 (2020).
Hydration of NH4 + in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics et al. ,
Phys. Rev. Lett. 125 , 106001 (2020).
Synthesis of Honeycomb-Structured Beryllium Oxide via Graphene Liquid Cells et al. ,
Angewandte Chemie International Edition 59 , 15734-15740 (2020).
Probing the intermolecular coupled vibrations in a water cluster with inelastic electron tunneling spectroscopy et al. ,
The Journal of Chemical Physics 152 , 234301 (2020).
Origins of fast diffusion of water dimers on surfaces et al. ,
Nat Commun 11 , 1689 (2020).
Small polarons and the Janus nature of TiO 2 (110) Phys. Rev. B 101 , 115402 (2020).
Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice et al. ,
Nature 577 , 60-63 (2020).
2019 One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes et al. ,
Inorg. Chem. 58 , 15216-15224 (2019).
Advances in Atomic Force Microscopy: Weakly Perturbative Imaging of the Interfacial Water et al. ,
Front. Chem. 7 (2019).
The quantum nature of hydrogen International Reviews in Physical Chemistry 38 , 35-61 (2019).
2018 Sticky when wet Nature Chem 10 , 376-377 (2018).
One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes et al. ,
Angew Chem Int Ed 57 , 11649-11653 (2018).
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2 (110) et al. ,
J. Phys. Chem. Lett. 9 , 4865-4871 (2018).
The effect of hydration number on the interfacial transport of sodium ions et al. ,
Nature 557 , 701-705 (2018).
The collective and quantum nature of proton transfer in the cyclic water tetramer on NaCl(001) et al. ,
The Journal of Chemical Physics 148 , 102329 (2018).
2017 Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals et al. ,
J. Phys. Chem. Lett. 8 , 6009-6014 (2017).
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals Phys. Rev. Lett. 119 , 126001 (2017).
Encapsulation and Polymerization of White Phosphorus Inside Single‐Wall Carbon Nanotubes et al. ,
Angewandte Chemie 129 , 8256-8260 (2017).
Double-layer ice from first principles Phys. Rev. B 95 , 94121 (2017).
2016 Evidence for stable square ice from quantum Monte Carlo Phys. Rev. B 94 , 220102 (2016).
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs et al. ,
J. Phys. Chem. Lett. 7 , 2125-2131 (2016).
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations et al. ,
Chem. Rev. 116 , 7078-7116 (2016).
Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling et al. ,
Science 352 , 321-325 (2016).
Two Dimensional Ice from First Principles: Structures and Phase Transitions Phys. Rev. Lett. 116 , 025501 (2016).
2015 Supercritical phenomenon of hydrogen beyond the liquid–liquid phase transition New J. Phys. 17 , 063023 (2015).
Nuclear quantum effects on the high pressure melting of dense lithium The Journal of Chemical Physics 142 , 064506 (2015).
Direct visualization of concerted proton tunnelling in a water nanocluster et al. ,
Nature Phys 11 , 235-239 (2015).
2014 On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study The Journal of Chemical Physics 141 , 024501 (2014).
An unconventional bilayer ice structure on a NaCl(001) film et al. ,
Nat Commun 5 , 4056 (2014).
Real-space imaging of interfacial water with submolecular resolution et al. ,
Nature Mater 13 , 184-189 (2014).
2013 Quantum simulation of low-temperature metallic liquid hydrogen et al. ,
Nat Commun 4 , 2064 (2013).
Nature of proton transport in a water-filled carbon nanotube and in liquid water Phys. Chem. Chem. Phys. 15 , 6344 (2013).