| Gaussian 16, Rev. C. 01; Gaussian J Millam, M Klene, C Adamo, R Cammi, J Ochterski, R Martin, ... Inc.: Wallingford, CT, USA, 2016 | 118* | 2016 |
| The Chronus quantum software package DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1436, 2020 | 114 | 2020 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 67 | 2021 |
| An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables A Petrone, DB Williams-Young, S Sun, TF Stetina, X Li The European Physical Journal B 91, 1-14, 2018 | 66 | 2018 |
| Relativistic real-time time-dependent equation-of-motion coupled-cluster LN Koulias, DB Williams-Young, DR Nascimento, AE DePrince III, X Li Journal of chemical theory and computation 15 (12), 6617-6624, 2019 | 58 | 2019 |
| Direct ab Initio (Meta-)Surface-Hopping Dynamics DB Lingerfelt, DB Williams-Young, A Petrone, X Li Journal of Chemical Theory and Computation 12 (3), 935-945, 2016 | 51 | 2016 |
| Generalized Hartree–Fock with nonperturbative treatment of strong magnetic fields: Application to molecular spin phase transitions S Sun, DB Williams-Young, TF Stetina, X Li Journal of Chemical Theory and Computation 15 (1), 348-356, 2018 | 48 | 2018 |
| Ab initio transient vibrational spectral analysis A Petrone, DB Lingerfelt, DB Williams-Young, X Li The journal of physical chemistry letters 7 (22), 4501-4508, 2016 | 48 | 2016 |
| An ab initio linear response method for computing magnetic circular dichroism spectra with nonperturbative treatment of magnetic field S Sun, D Williams-Young, X Li Journal of Chemical Theory and Computation 15 (5), 3162-3169, 2019 | 35 | 2019 |
| Accurate assignments of excited-state resonance Raman spectra: A benchmark study combining experiment and theory MS Barclay, TJ Quincy, DB Williams-Young, M Caricato, CG Elles The Journal of Physical Chemistry A 121 (41), 7937-7946, 2017 | 32 | 2017 |
| Simulating magnetic circular dichroism spectra with real-time time-dependent density functional theory in gauge including atomic orbitals S Sun, RA Beck, D Williams-Young, X Li Journal of Chemical Theory and Computation 15 (12), 6824-6831, 2019 | 30 | 2019 |
| Effective inclusion of mechanical and electrical anharmonicity in excited electronic states: VPT2-TDDFT route F Egidi, DB Williams-Young, A Baiardi, J Bloino, G Scalmani, MJ Frisch, ... Journal of chemical theory and computation 13 (6), 2789-2803, 2017 | 30 | 2017 |
| 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 |
| On the efficient evaluation of the exchange correlation potential on graphics processing unit clusters DB Williams-Young, WA De Jong, HJJ Van Dam, C Yang Frontiers in chemistry 8, 581058, 2020 | 25 | 2020 |
| Approximate Green’s function coupled cluster method employing effective dimension reduction B Peng, R Van Beeumen, DB Williams-Young, K Kowalski, C Yang Journal of chemical theory and computation 15 (5), 3185-3196, 2019 | 24 | 2019 |
| Ab initio excited-state transient Raman analysis A Petrone, DB Williams-Young, DB Lingerfelt, X Li The Journal of Physical Chemistry A 121 (20), 3958-3965, 2017 | 24 | 2017 |
| Accelerating real-time time-dependent density functional theory with a nonrecursive Chebyshev expansion of the quantum propagator D Williams-Young, JJ Goings, X Li Journal of chemical theory and computation 12 (11), 5333-5338, 2016 | 24 | 2016 |
| Relativistic two-component particle–particle Tamm–Dancoff approximation D Williams-Young, F Egidi, X Li Journal of Chemical Theory and Computation 12 (11), 5379-5384, 2016 | 22 | 2016 |
| The effect of geometry, spin, and orbital optimization in achieving accurate, correlated results for iron–sulfur cubanes C Mejuto-Zaera, D Tzeli, D Williams-Young, NM Tubman, M Matousek, ... Journal of chemical theory and computation 18 (2), 687-702, 2022 | 19 | 2022 |
| A well-tempered hybrid method for solving challenging time-dependent density functional theory (TDDFT) systems JM Kasper, DB Williams-Young, E Vecharynski, C Yang, X Li Journal of Chemical Theory and Computation 14 (4), 2034-2041, 2018 | 19 | 2018 |
Xiaosong LiLarry R. Dalton Endowed Chair in Chemistry, University of Washington, Seattle, WAVerified email at uw.edu