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 | 1591 | 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 | 823* | 2019 |

Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 388 | 2020 |

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg The Journal of chemical physics 141 (12), 2014 | 143* | 2014 |

Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to … I Fdez. Galván, MG Delcey, TB Pedersen, F Aquilante, R Lindh Journal of Chemical Theory and Computation 12 (8), 3636-3653, 2016 | 133* | 2016 |

Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics M Marazzi, S Mai, D Roca-Sanjuán, MG Delcey, R Lindh, L González, ... The Journal of Physical Chemistry Letters 7 (4), 622-626, 2016 | 116 | 2016 |

The OpenMolcas *Web*: A Community-Driven Approach to Advancing Computational ChemistryG Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 115 | 2023 |

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering K Kunnus, M Vacher, TCB Harlang, KS Kjær, K Haldrup, E Biasin, ... Nature communications 11 (1), 634, 2020 | 102 | 2020 |

Viewing the valence electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide perspectives K Kunnus, W Zhang, MG Delcey, RV Pinjari, PS Miedema, S Schreck, ... The Journal of Physical Chemistry B 120 (29), 7182-7194, 2016 | 97 | 2016 |

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016 | 97 | 2016 |

Calibration of Cholesky auxiliary basis sets for multiconfigurational perturbation theory calculations of excitation energies J Boström, MG Delcey, F Aquilante, L Serrano-Andres, TB Pedersen, ... Journal of chemical theory and computation 6 (3), 747-754, 2010 | 95 | 2010 |

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex L Freitag, S Knecht, SF Keller, MG Delcey, F Aquilante, TB Pedersen, ... Physical Chemistry Chemical Physics 17 (22), 14383-14392, 2015 | 77* | 2015 |

Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg Journal of computational chemistry 37 (5), 477-486, 2016 | 75 | 2016 |

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase MG Delcey, K Pierloot, QM Phung, S Vancoillie, R Lindh, U Ryde Physical Chemistry Chemical Physics 16 (17), 7927-7938, 2014 | 71 | 2014 |

Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions MG Delcey, LK Sørensen, M Vacher, RC Couto, M Lundberg Journal of computational chemistry 40 (19), 1789-1799, 2019 | 62 | 2019 |

Chemiluminescence and fluorescence states of a small model for coelenteramide and cypridina oxyluciferin: a CASSCF/CASPT2 study D Roca-Sanjuán, MG Delcey, I Navizet, N Ferre, YJ Liu, R Lindh Journal of Chemical Theory and Computation 7 (12), 4060-4069, 2011 | 55 | 2011 |

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium … MG Delcey, L Freitag, TB Pedersen, F Aquilante, R Lindh, L González The Journal of Chemical Physics 140 (17), 2014 | 53 | 2014 |

Parallelization of a multiconfigurational perturbation theory S Vancoillie, MG Delcey, R Lindh, V Vysotskiy, PÅ Malmqvist, V Veryazov Journal of computational chemistry 34 (22), 1937-1948, 2013 | 43 | 2013 |

Analytical gradients of the state-average complete active space self-consistent field method with density fitting MG Delcey, TB Pedersen, F Aquilante, R Lindh The Journal of Chemical Physics 143 (4), 2015 | 39 | 2015 |

Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering M Guo, E Kallman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg The Journal of Physical Chemistry A 120 (29), 5848-5855, 2016 | 38 | 2016 |