| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3239 | 2015 |
| 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 | 900 | 2021 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 871 | 2020 |
| Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory X Zhang, JM Herbert The Journal of Chemical Physics 141 (6), 2014 | 119 | 2014 |
| Beyond time-dependent density functional theory using only single excitations: Methods for computational studies of excited states in complex systems JM Herbert, X Zhang, AF Morrison, J Liu Accounts of chemical research 49 (5), 931-941, 2016 | 106 | 2016 |
| Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces X Zhang, JM Herbert The Journal of chemical physics 143 (23), 2015 | 99 | 2015 |
| Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach X Zhang, JM Herbert The Journal of chemical physics 142 (6), 2015 | 71 | 2015 |
| Excited-State Deactivation Pathways in Uracil versus Hydrated Uracil: Solvatochromatic Shift in the 1nπ* State is the Key X Zhang, JM Herbert The Journal of Physical Chemistry B 118 (28), 7806-7817, 2014 | 64 | 2014 |
| 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 | 43 | 2022 |
| Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111) Q Zhao, X Zhang, JMP Martirez, EA Carter Journal of Chemical Theory and Computation 16 (11), 7078-7088, 2020 | 30 | 2020 |
| Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond X Zhang, GK Chan The Journal of Chemical Physics 157 (20), 2022 | 29 | 2022 |
| A perspective on sustainable computational chemistry software development and integration R Di Felice, ML Mayes, RM Richard, DB Williams-Young, GKL Chan, ... Journal of chemical theory and computation 19 (20), 7056-7076, 2023 | 28 | 2023 |
| Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets X Zhang, EA Carter The Journal of chemical physics 148 (3), 2018 | 27 | 2018 |
| Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+ X Zhang, JM Herbert The Journal of Chemical Physics 155 (12), 2021 | 24 | 2021 |
| Subspace density matrix functional embedding theory: theory, implementation, and applications to molecular systems X Zhang, EA Carter Journal of Chemical Theory and Computation 15 (2), 949-960, 2018 | 21 | 2018 |
| Ab initio quantum many-body description of superconducting trends in the cuprates ZH Cui, J Yang, J Tölle, HZ Ye, H Zhai, R Kim, X Zhang, L Lin, ... arXiv preprint arXiv:2306.16561, 2023 | 10 | 2023 |
| Fermionic reduced density low-rank matrix completion, noise filtering, and measurement reduction in quantum simulations L Peng, X Zhang, GKL Chan Journal of Chemical Theory and Computation 19 (24), 9151-9160, 2023 | 9 | 2023 |
| Multi-site reaction dynamics through multi-fragment density matrix embedding C Li, J Yang, X Zhang, G Kin-Lic Chan The Journal of Chemical Physics 158 (13), 2023 | 5 | 2023 |
| Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics X Zhang, C Li, HZ Ye, TC Berkelbach, GK Chan The Journal of Chemical Physics 161 (1), 2024 | 3 | 2024 |
| Quantum harmonic free energies for biomolecules and nanomaterials AF White, C Li, X Zhang, GKL Chan Nature Computational Science 3 (4), 328-333, 2023 | 3 | 2023 |
John M. HerbertProfessor of Chemistry & Biochemistry, Ohio State UniversityVerified email at chemistry.ohio-state.edu