| 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 | 317 | 2018 |
| Can electric fields drive chemistry for an aqueous microdroplet? H Hao, I Leven, T Head-Gordon Nature communications 13 (1), 280, 2022 | 175 | 2022 |
| 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 | 135 | 2020 |
| 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 | 99 | 2022 |
| Mattergen: a generative model for inorganic materials design C Zeni, R Pinsler, D Zügner, A Fowler, M Horton, X Fu, S Shysheya, ... arXiv preprint arXiv:2312.03687, 2023 | 90 | 2023 |
| 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 International Edition 52 (38), 2013 | 79 | 2013 |
| 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 | 63 | 2021 |
| 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 | 53 | 2022 |
| Diels¡VAlder reactions in water are determined by microsolvation LR Pestana, H Hao, T Head-Gordon Nano letters 20 (1), 606-611, 2019 | 45 | 2019 |
| Towards predicting equilibrium distributions for molecular systems with deep learning S Zheng, J He, C Liu, Y Shi, Z Lu, W Feng, F Ju, J Wang, J Zhu, Y Min, ... arXiv preprint arXiv:2306.05445, 2023 | 44 | 2023 |
| 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), 2014 | 41 | 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 | 34 | 2015 |
| 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 | 33 | 2018 |
| Predicting equilibrium distributions for molecular systems with deep learning S Zheng, J He, C Liu, Y Shi, Z Lu, W Feng, F Ju, J Wang, J Zhu, Y Min, ... Nature Machine Intelligence, 1-10, 2024 | 30 | 2024 |
| 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 | 24 | 2021 |
| 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 | 20 | 2020 |
| 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 | 19 | 2014 |
| 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 | 18 | 2019 |
| 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 | 16 | 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 | 14 | 2022 |
Teresa Head-GordonUC BerkeleyVerified email at berkeley.edu
