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Hongxia Hao

A generative model for inorganic materials design
2025 · Claudio Zeni, Robert Pinsler, et al. · Nature · 921
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Can electric fields drive chemistry for an aqueous microdroplet?
2022 · Hongxia Hao, Itai Leven, et al. · Nature Communications · 437
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Predicting equilibrium distributions for molecular systems with deep learning
2024 · Shuxin Zheng, Jiyan He, et al. · Nature Machine Intelligence · 217
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
2020 · P. R. C. Kent, Abdulgani Annaberdiyev, et al. · The Journal of Chemical Physics · 161
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NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
2022 · Mojtaba Haghighatlari, Jie Li, et al. · Digital Discovery · 149
Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets
2022 · Joseph P. Heindel, Hongxia Hao, et al. · The Journal of Physical Chemistry Letters · 138
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
2021 · Itai Leven, Hongxia Hao, et al. · Journal of Chemical Theory and Computation · 87
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Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
2025 · Xia, Yingce, Jin, Peiran, et al. · arXiv (Cornell University) · 63
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Diels–Alder Reactions in Water Are Determined by Microsolvation
2019 · Luis Ruiz Pestana, Hongxia Hao, et al. · Nano Letters · 59
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A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers
2025 · Hu, Ming, Ma, Chenglong, et al. · arXiv (Cornell University) · 47
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Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
2018 · Hongxia Hao, James Shee, et al. · The Journal of Physical Chemistry Letters · 33
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A Reactive Force Field with Coarse-Grained Electrons for Liquid Water
2020 · Itai Leven, Hongxia Hao, et al. · The Journal of Physical Chemistry Letters · 29
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Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism
2021 · Ellen M. Adams, Hongxia Hao, et al. · Angewandte Chemie International Edition · 24
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A benchmark dataset for Hydrogen Combustion
2022 · Xingyi Guan, Akshaya Das, et al. · Scientific Data · 23
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Optimizing the Solvent Reorganization Free Energy by Metal Substitution for Nanocage Catalysis
2022 · Wan-Lu Li, Hongxia Hao, et al. · ACS Catalysis · 21
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Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics
2019 · Hongxia Hao, Brenda M. Rubenstein, et al. · Physical review. B./Physical review. B · 19
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Chemical transformations and transport phenomena at interfaces
2022 · Hongxia Hao, Luis Ruiz Pestana, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 18
Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory
2020 · Hongxia Hao, Antoine Georges, et al. · Physical review. B./Physical review. B · 14
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Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles
2023 · Hongxia Hao, Ellen M. Adams, et al. · Journal of the American Chemical Society · 13
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Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
2023 · Abdulrahman Aldossary, Martí Gimferrer, et al. · The Journal of Physical Chemistry A · 11
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Benchmarking inverse optimization algorithms for materials design
2024 · Hanfeng Zhai, Hongxia Hao, et al. · APL Materials · 10
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Overcoming the Size Limit of First Principles Molecular Dynamics Simulations with an In-Distribution Substructure Embedding Active Learner
2023 · Kong, Lingyu, Li, Jielan, et al. · arXiv (Cornell University) · 6
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M-Chem: a modular software package for molecular simulation that spans scientific domains
2022 · Jagna Witek, Joseph P. Heindel, et al. · Molecular Physics · 6
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Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism
2021 · Ellen M. Adams, Hongxia Hao, et al. · Angewandte Chemie · 6
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Unlocking the future of materials science: key insights from the DCTMD workshop
2025 · Rika Kobayashi, Roger D. Amos, et al. · Journal of Materials Informatics · 2
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Works count: 34
Citation count: 2,518
H-index: 17
I10-index: 21
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