| Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature Communications 14 (1), 1952, 2023 | 196* | 2023 |
| Fluxionality of catalytic clusters: when it matters and how to address it H Zhai, AN Alexandrova ACS Catalysis 7 (3), 1905-1911, 2017 | 183 | 2017 |
| Ensemble-average representation of Pt clusters in conditions of catalysis accessed through GPU accelerated deep neural network fitting global optimization H Zhai, AN Alexandrova Journal of chemical theory and computation 12 (12), 6213-6226, 2016 | 139 | 2016 |
| Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3 H Zhai, AN Alexandrova The journal of physical chemistry letters 9 (7), 1696-1702, 2018 | 89 | 2018 |
| Low communication high performance ab initio density matrix renormalization group algorithms H Zhai, GKL Chan The Journal of Chemical Physics 154 (22), 224116, 2021 | 75 | 2021 |
| The chromium dimer: closing a chapter of quantum chemistry HR Larsson, H Zhai, CJ Umrigar, GKL Chan Journal of the American Chemical Society 144 (35), 15932-15937, 2022 | 71 | 2022 |
| Simulating models of challenging correlated molecules and materials on the Sycamore quantum processor RN Tazhigulov, SN Sun, R Haghshenas, H Zhai, ATK Tan, NC Rubin, ... PRX Quantum 3 (4), 040318, 2022 | 52* | 2022 |
| AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search H Zhai, MA Ha, AN Alexandrova Journal of Chemical Theory and Computation 11 (5), 2385-2393, 2015 | 51 | 2015 |
| Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ... The Journal of Chemical Physics 159 (23), 2023 | 41 | 2023 |
| Nanoalloying MgO-deposited Pt clusters with Si to control the selectivity of alkane dehydrogenation E Jimenez-Izal, H Zhai, JY Liu, AN Alexandrova ACS Catalysis 8 (9), 8346-8356, 2018 | 41 | 2018 |
| Systematic electronic structure in the cuprate parent state from quantum many-body simulations ZH Cui, H Zhai, X Zhang, GKL Chan Science 377 (6611), 1192-1198, 2022 | 38 | 2022 |
| Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics A Halder, MA Ha, H Zhai, B Yang, MJ Pellin, S Seifert, AN Alexandrova, ... ChemCatChem 12 (5), 1307-1315, 2020 | 35 | 2020 |
| Diborane Interactions with Pt7/Alumina: Preparation of Size-Controlled Borated Pt Model Catalysts ET Baxter, MA Ha, AC Cass, H Zhai, AN Alexandrova, SL Anderson The Journal of Physical Chemistry C 122 (3), 1631-1644, 2018 | 26 | 2018 |
| Matrix product states with large sites HR Larsson, H Zhai, K Gunst, GKL Chan Journal of Chemical Theory and Computation 18 (2), 749-762, 2022 | 24 | 2022 |
| Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group and selected configuration interaction external sources S Lee, H Zhai, S Sharma, CJ Umrigar, GKL Chan Journal of Chemical Theory and Computation 17 (6), 3414-3425, 2021 | 24 | 2021 |
| Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules K Liao, H Zhai, EMC Christlmaier, T Schraivogel, PL Ríos, D Kats, A Alavi Journal of Chemical Theory and Computation 19 (6), 1734-1743, 2023 | 18 | 2023 |
| Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt7H10CH3 on α‐Al2O3 H Zhai, P Sautet, AN Alexandrova ChemCatChem 12 (3), 762-770, 2020 | 17 | 2020 |
| Interacting models for twisted bilayer graphene: A quantum chemistry approach FM Faulstich, KD Stubbs, Q Zhu, T Soejima, R Dilip, H Zhai, R Kim, ... Physical Review B 107 (23), 235123, 2023 | 16 | 2023 |
| A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group H Zhai, GKL Chan The Journal of Chemical Physics 157 (16), 164108, 2022 | 15 | 2022 |
| Strain to alter the covalency and superconductivity in transition metal diborides H Zhai, F Munoz, AN Alexandrova Journal of Materials Chemistry C 7 (34), 10700-10707, 2019 | 14 | 2019 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
