| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1577 | 2016 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 789* | 2019 |
| Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems L Gagliardi, DG Truhlar, G Li Manni, RK Carlson, CE Hoyer, JL Bao Accounts of Chemical Research 50 (1), 66-73, 2017 | 304 | 2017 |
| The Chronus Quantum software package DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Wiley Interdisciplinary Reviews: Computational Molecular Science, e1436, 2019 | 100 | 2019 |
| Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation CE Hoyer, S Ghosh, DG Truhlar, L Gagliardi The journal of physical chemistry letters 7 (3), 586-591, 2016 | 99 | 2016 |
| 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 | 97 | 2023 |
| Diabatization based on the dipole and quadrupole: The DQ method CE Hoyer, X Xu, D Ma, L Gagliardi, DG Truhlar The Journal of Chemical Physics 141 (11), 114104, 2014 | 78 | 2014 |
| A Two-Coordinate Manganese (0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo-and Heterobimetallic Compounds J Hicks, CE Hoyer, B Moubaraki, G Li Manni, E Carter, DM Murphy, ... Journal of the American Chemical Society 136 (14), 5283-5286, 2014 | 74 | 2014 |
| Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State … S Ghosh, AL Sonnenberger, CE Hoyer, DG Truhlar, L Gagliardi Journal of Chemical Theory and Computation 11 (8), 3643-3649, 2015 | 58 | 2015 |
| Analytic gradients for complete active space pair-density functional theory AM Sand, CE Hoyer, K Sharkas, KM Kidder, R Lindh, DG Truhlar, ... Journal of chemical theory and computation 14 (1), 126-138, 2018 | 56 | 2018 |
| The DQ and DQΦ electronic structure diabatization methods: Validation for general applications CE Hoyer, K Parker, L Gagliardi, DG Truhlar The Journal of Chemical Physics 144 (19), 194101, 2016 | 52 | 2016 |
| State-interaction pair-density functional theory AM Sand, CE Hoyer, DG Truhlar, L Gagliardi The Journal of Chemical Physics 149 (2), 024106, 2018 | 31 | 2018 |
| Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions CE Hoyer, L Gagliardi, DG Truhlar The Journal of Physical Chemistry Letters 6 (21), 4184-4188, 2015 | 29 | 2015 |
| Controversial electronic structures and energies of Fe2, Fe 2+, and Fe 2− resolved by RASPT2 calculations CE Hoyer, GL Manni, DG Truhlar, L Gagliardi The Journal of Chemical Physics 141 (20), 204309, 2014 | 24 | 2014 |
| Iron-Content-Dependent, Quasi-Static Dielectric Resonances and Oxidative Transitions in Bornite and Chalcopyrite Copper Iron Sulfide Nanocrystals S Lee, S Ghosh, CE Hoyer, H Liu, X Li, VC Holmberg Chemistry of Materials 33 (5), 1821-1831, 2021 | 21 | 2021 |
| Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group CE Hoyer, H Hu, L Lu, S Knecht, X Li The Journal of Physical Chemistry A 126 (30), 5011-5020, 2022 | 20 | 2022 |
| Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole SL Li, X Xu, CE Hoyer, DG Truhlar The journal of physical chemistry letters 6 (17), 3352-3359, 2015 | 19 | 2015 |
| Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods CE Hoyer, L Lu, H Hu, KD Shumilov, S Sun, S Knecht, X Li The Journal of Chemical Physics 158 (4), 044101, 2023 | 13 | 2023 |
| Relativistic two-component projection-based quantum embedding for open-shell systems CE Hoyer, X Li The Journal of Chemical Physics 153 (9), 094113, 2020 | 12 | 2020 |
| Embedding non-collinear two-component electronic structure in a collinear quantum environment CE Hoyer, DB Williams-Young, C Huang, X Li The Journal of Chemical Physics 150 (17), 174114, 2019 | 10 | 2019 |
Laura GagliardiUniversity of ChicagoVerified email at uchicago.edu
