Hongxia Hao
Hongxia Hao
Postdoc: UC Berkeley; PhD: Brown University
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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter 30 (19), 195901, 2018
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of chemical physics 152 (17), 2020
Can electric fields drive chemistry for an aqueous microdroplet?
H Hao, I Leven, T Head-Gordon
Nature communications 13 (1), 280, 2022
Self‐Assembly of Au15 into Single‐Cluster‐Thick Sheets at the Interface of Two Miscible High‐Boiling Solvents
Z Wu, C Dong, Y Li, H Hao, H Zhang, Z Lu, B Yang
Angewandte Chemie 125 (38), 10136-10139, 2013
Newtonnet: A newtonian message passing network for deep learning of interatomic potentials and forces
M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ...
Digital Discovery 1 (3), 333-343, 2022
Recent advances for improving the accuracy, transferability, and efficiency of reactive force fields
I Leven, H Hao, S Tan, X Guan, KA Penrod, D Akbarian, B Evangelisti, ...
Journal of chemical theory and computation 17 (6), 3237-3251, 2021
Dip‐coated gold nanoparticle electrodes for aqueous‐solution‐processed large‐area solar cells
X Du, Z Chen, Z Li, H Hao, Q Zeng, C Dong, B Yang
Advanced Energy Materials 4 (9), 1400135, 2014
Colloidal synthesis of greigite nanoplates with controlled lateral size for electrochemical applications
T Li, H Li, Z Wu, H Hao, J Liu, T Huang, H Sun, J Zhang, H Zhang, Z Guo
Nanoscale 7 (9), 4171-4178, 2015
Diels¡VAlder reactions in water are determined by microsolvation
LR Pestana, H Hao, T Head-Gordon
Nano letters 20 (1), 606-611, 2019
Accurate predictions of electron binding energies of dipole-bound anions via quantum Monte Carlo methods
H Hao, J Shee, S Upadhyay, C Ataca, KD Jordan, BM Rubenstein
The journal of physical chemistry letters 9 (21), 6185-6190, 2018
Spontaneous formation of hydrogen peroxide in water microdroplets
JP Heindel, H Hao, RA LaCour, T Head-Gordon
The journal of physical chemistry letters 13 (43), 10035-10041, 2022
Proton traffic jam: effect of nanoconfinement and acid concentration on proton hopping mechanism
EM Adams, H Hao, I Leven, M Rüttermann, H Wirtz, M Havenith, ...
Angewandte Chemie 133 (48), 25623-25631, 2021
Enhancement of the 808 nm Photothermal Effect of Gold Nanorods by Thiol‐Induced Self‐Assembly
Y Sheng, M Lin, X Li, H Hao, X Lin, H Sun, H Zhang
Particle & Particle Systems Characterization 31 (7), 788-793, 2014
A reactive force field with coarse-grained electrons for liquid water
I Leven, H Hao, AK Das, T Head-Gordon
The journal of physical chemistry letters 11 (21), 9240-9247, 2020
Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics
H Hao, BM Rubenstein, H Shi
Physical Review B 99 (23), 235142, 2019
Metal-insulator and magnetic phase diagram of from auxiliary field quantum Monte Carlo and dynamical mean field theory
H Hao, A Georges, AJ Millis, B Rubenstein, Q Han, H Shi
Physical Review B 101 (23), 235110, 2020
A benchmark dataset for Hydrogen Combustion
X Guan, A Das, CJ Stein, F Heidar-Zadeh, L Bertels, M Liu, ...
Scientific data 9 (1), 215, 2022
Optimizing the solvent reorganization free energy by metal substitution for Nanocage catalysis
WL Li, H Hao, T Head-Gordon
ACS Catalysis 12 (7), 3782-3788, 2022
Chemical transformations and transport phenomena at interfaces
H Hao, L Ruiz Pestana, J Qian, M Liu, Q Xu, T Head‐Gordon
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (2), e1639, 2023
Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions
A Aldossary, M Gimferrer, Y Mao, H Hao, AK Das, P Salvador, ...
The Journal of Physical Chemistry A 127 (7), 1760-1774, 2023
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