| Terahertz field–induced ferroelectricity in quantum paraelectric SrTiO3 X Li, T Qiu, J Zhang, E Baldini, J Lu, AM Rappe, KA Nelson Science 364 (6445), 1079-1082, 2019 | 379 | 2019 |
| Automatic prediction of surface phase diagrams using ab initio grand canonical Monte Carlo RB Wexler, T Qiu, AM Rappe The Journal of Physical Chemistry C 123 (4), 2321-2328, 2019 | 66 | 2019 |
| Optical signatures of multifold fermions in the chiral topological semimetal CoSi B Xu, Z Fang, MÁ Sánchez-Martínez, JWF Venderbos, Z Ni, T Qiu, ... Proceedings of the National Academy of Sciences 117 (44), 27104-27110, 2020 | 50 | 2020 |
| Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3 T Qiu, B Tu, D Saldana-Greco, AM Rappe ACS Catalysis 8 (3), 2218-2224, 2018 | 32 | 2018 |
| Epitaxial TiOx Surface in Ferroelectric BaTiO3: Native Structure and Dynamic Patterning at the Atomic Scale M Barzilay, T Qiu, AM Rappe, Y Ivry Advanced Functional Materials 30 (18), 1902549, 2020 | 18 | 2020 |
| Impact of hierarchical nanoporous architectures on sodium storage in antimony-based sodium-ion battery anodes M Li, T Qiu, AC Foucher, J Fu, Z Wang, D Zhang, AM Rappe, EA Stach, ... ACS Applied Energy Materials 3 (11), 11231-11241, 2020 | 14 | 2020 |
| A robust and unified solution for choosing the phases of adiabatic states as a function of geometry: Extending parallel transport concepts to the cases of trivial and near … Z Zhou, Z Jin, T Qiu, AM Rappe, JE Subotnik Journal of Chemical Theory and Computation 16 (2), 835-846, 2019 | 14 | 2019 |
| Symmetric post-transition state bifurcation reactions with Berry pseudomagnetic fields Z Tao, T Qiu, JE Subotnik The Journal of Physical Chemistry Letters 14 (3), 770-778, 2023 | 7 | 2023 |
| Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency V Athavale, X Bian, Z Tao, Y Wu, T Qiu, J Rawlinson, RG Littlejohn, ... The Journal of Chemical Physics 159 (11), 2023 | 6 | 2023 |
| On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure X Bian, T Qiu, J Chen, JE Subotnik The Journal of Chemical Physics 156 (23), 2022 | 6 | 2022 |
| A practical approach to wave function propagation, hopping probabilities, and time steps in surface hopping calculations T Qiu, C Climent, JE Subotnik Journal of chemical theory and computation 19 (10), 2744-2757, 2023 | 3 | 2023 |
| Spin-Based Chiral Separations and the Importance of Molecule–Solvent Interactions Y Lu, T Qiu, BP Bloom, JE Subotnik, DH Waldeck The Journal of Physical Chemistry C 127 (29), 14155-14162, 2023 | 2 | 2023 |
| A simple one-electron expression for electron rotational factors T Qiu, M Bhati, Z Tao, X Bian, J Rawlinson, RG Littlejohn, JE Subotnik The Journal of Chemical Physics 160 (12), 2024 | 1 | 2024 |
| Practical phase-space electronic Hamiltonians for ab initio dynamics Z Tao, T Qiu, M Bhati, X Bian, T Duston, J Rawlinson, RG Littlejohn, ... The Journal of Chemical Physics 160 (12), 2024 | 1 | 2024 |
| General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations T Qiu, L Kronik, AM Rappe Journal of Chemical Theory and Computation 16 (7), 4327-4336, 2020 | 1 | 2020 |
| A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons T Qiu, X Bian, Z Tao, JE Subotnik The Journal of Chemical Physics 160 (21), 2024 | | 2024 |
| Understanding the fast kinetics and mechanism of sodium storage in antimony using ab initio grand canonical Monte Carlo simulation and operando X-ray scattering M Li, T Qiu, SS Welborn, AC Foucher, J Fu, BK Lesel, Z Wang, L Wang, ... Journal of Materials Chemistry A 12 (6), 3671-3681, 2024 | | 2024 |
| Erratum:“On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure”[J. Chem. Phys. 156, 234107 (2022)] X Bian, T Qiu, J Chen, JE Subotnik The Journal of Chemical Physics 159 (21), 2023 | | 2023 |
| Range-separated hybrid functional pseudopotentials Y Yang, G Prokopiou, T Qiu, AM Schankler, AM Rappe, L Kronik, ... Physical Review B 108 (16), 165142, 2023 | | 2023 |
| Range-Separated Hybrid Functional Pseudopotentials G Prokopiou, Y Yang, T Qiu, A Schankler, A Rappe, L Kronik, R Distasio APS March Meeting Abstracts 2022, N01. 003, 2022 | | 2022 |
