| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 56 | 2023 |
| Automation of active space selection for multireference methods via machine learning on chemical bond dissociation WS Jeong, SJ Stoneburner, D King, R Li, A Walker, R Lindh, L Gagliardi Journal of Chemical Theory and Computation 16 (4), 2389-2399, 2020 | 54 | 2020 |
| A ranked-orbital approach to select active spaces for high-throughput multireference computation DS King, L Gagliardi Journal of Chemical Theory and Computation 17 (5), 2817-2831, 2021 | 28 | 2021 |
| Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy … C Zhou, MR Hermes, D Wu, JJ Bao, R Pandharkar, DS King, D Zhang, ... Chemical Science 13 (26), 7685-7706, 2022 | 21 | 2022 |
| Machine-learned energy functionals for multiconfigurational wave functions DS King, DG Truhlar, L Gagliardi The Journal of Physical Chemistry Letters 12 (32), 7761-7767, 2021 | 21* | 2021 |
| Large-scale benchmarking of multireference vertical-excitation calculations via automated active-space selection DS King, MR Hermes, DG Truhlar, L Gagliardi Journal of Chemical Theory and Computation 18 (10), 6065-6076, 2022 | 18 | 2022 |
| Probing Catalyst Speciation in Pd-MPAAM-Catalyzed Enantioselective C(sp3)–H Arylation: Catalyst Improvement via Destabilization of Off-Cycle Species W Hao, KL Bay, CF Harris, DS King, IA Guzei, MM Aristov, Z Zhuang, ... ACS Catalysis 11 (17), 11040-11048, 2021 | 10 | 2021 |
| High-throughput experimentation, theoretical modeling, and human intuition: lessons learned in metal–organic-framework-supported catalyst design KE McCullough, DS King, SP Chheda, MS Ferrandon, TA Goetjen, ... ACS Central Science 9 (2), 266-276, 2023 | 7 | 2023 |
| Linearized Pair-Density Functional Theory for Vertical Excitation Energies MR Hennefarth, DS King, L Gagliardi Journal of Chemical Theory and Computation 19 (22), 7983-7988, 2023 | 2 | 2023 |
| Incorporation of [Cp* Rh] and [Cp* Ir] Species into Heterobimetallic Complexes via Protonolysis Reactivity and Dioximato Chelation A Kumar, CG Comadoll, DS King, AG Oliver, VW Day, JD Blakemore Inorganic Chemistry 60 (18), 14047-14059, 2021 | 2 | 2021 |
| Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory DS King, DG Truhlar, L Gagliardi Journal of Chemical Theory and Computation 19 (22), 8118-8128, 2023 | 1 | 2023 |
| Challenge of Small Energy Differences in Metal–Organic Framework Reactivity N Dohrmann, DS King, CA Gaggioli, L Gagliardi The Journal of Physical Chemistry C 127 (34), 16891-16900, 2023 | 1 | 2023 |
| Divergent Bimetallic Mechanisms in Copper (II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions DS King, F Wang, JB Gerken, CA Gaggioli, IA Guzei, YJ Kim, SS Stahl, ... Journal of the American Chemical Society, 2024 | | 2024 |
| Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations J Wardzala, D King, L Ogunfowora, B Savoie, L Gagliardi | | 2023 |
