| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 656 | 2021 |
| Real-time time-dependent nuclear− electronic orbital approach: dynamics beyond the Born–Oppenheimer approximation L Zhao, Z Tao, F Pavošević, A Wildman, S Hammes-Schiffer, X Li The Journal of Physical Chemistry Letters 11 (10), 4052-4058, 2020 | 58 | 2020 |
| Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium Z Tao, Y Yang, S Hammes-Schiffer The Journal of Chemical Physics 151 (12), 2019 | 36 | 2019 |
| Nuclear–electronic orbital Ehrenfest dynamics L Zhao, A Wildman, Z Tao, P Schneider, S Hammes-Schiffer, X Li The Journal of Chemical Physics 153 (22), 2020 | 33 | 2020 |
| Enhancing the applicability of multicomponent time-dependent density functional theory T Culpitt, Y Yang, F Pavošević, Z Tao, S Hammes-Schiffer The Journal of Chemical Physics 150 (20), 2019 | 33 | 2019 |
| Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons F Pavošević, Z Tao, S Hammes-Schiffer The Journal of Physical Chemistry Letters 12 (6), 1631-1637, 2021 | 22 | 2021 |
| Direct dynamics with nuclear–electronic orbital density functional theory Z Tao, Q Yu, S Roy, S Hammes-Schiffer Accounts of Chemical Research 54 (22), 4131-4141, 2021 | 21 | 2021 |
| Semiclassical real-time nuclear-electronic orbital dynamics for molecular polaritons: Unified theory of electronic and vibrational strong couplings TE Li, Z Tao, S Hammes-Schiffer Journal of Chemical Theory and Computation 18 (5), 2774-2784, 2022 | 20 | 2022 |
| Frequency and time domain nuclear–electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic–protonic double excitations F Pavosevic, Z Tao, T Culpitt, L Zhao, X Li, S Hammes-Schiffer The Journal of Physical Chemistry Letters 11 (15), 6435-6442, 2020 | 18 | 2020 |
| Proton-coupled energy transfer in molecular triads B Pettersson Rimgard, Z Tao, GA Parada, LF Cotter, S Hammes-Schiffer, ... Science 377 (6607), 742-747, 2022 | 15 | 2022 |
| Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian PE Schneider, Z Tao, F Pavošević, E Epifanovsky, X Feng, ... The Journal of Chemical Physics 154 (5), 2021 | 14 | 2021 |
| Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies Z Tao, S Roy, PE Schneider, F Pavosevic, S Hammes-Schiffer Journal of Chemical Theory and Computation 17 (8), 5110-5122, 2021 | 11 | 2021 |
| Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory Y Yang, T Culpitt, Z Tao, S Hammes-Schiffer The Journal of Chemical Physics 149 (8), 2018 | 11 | 2018 |
| Solvated Nuclear–Electronic Orbital Structure and Dynamics A Wildman, Z Tao, L Zhao, S Hammes-Schiffer, X Li Journal of chemical theory and computation 18 (3), 1340-1346, 2022 | 9 | 2022 |
| Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics X Bian, Z Tao, Y Wu, J Rawlinson, RG Littlejohn, JE Subotnik Phys. Rev. B 108, L220304, 2023 | 6 | 2023 |
| 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 | 6 | 2023 |
| Multicomponent orbital-optimized perturbation theory with density fitting: Anharmonic zero-point energies in protonated water clusters JH Fetherolf, F Pavošević, Z Tao, S Hammes-Schiffer The Journal of Physical Chemistry Letters 13 (24), 5563-5570, 2022 | 5 | 2022 |
| 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 | 4 | 2023 |
| Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states Z Tao, X Bian, Y Wu, J Rawlinson, RG Littlejohn, JE Subotnik The Journal of Chemical Physics 160 (5), 2024 | 3 | 2024 |
| Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations J Xu, R Zhou, Z Tao, C Malbon, V Blum, S Hammes-Schiffer, Y Kanai The Journal of Chemical Physics 156 (22), 2022 | 3 | 2022 |
