| 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 | 725 | 2019 |
| NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 2020 | 77 | 2020 |
| 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 | 55 | 2023 |
| Electronic correlations and magnetic interactions in infinite-layer VM Katukuri, NA Bogdanov, O Weser, J Van den Brink, A Alavi Physical Review B 102 (24), 241112, 2020 | 41 | 2020 |
| Spin-pure stochastic-CASSCF via GUGA-FCIQMC applied to iron–sulfur clusters W Dobrautz, O Weser, NA Bogdanov, A Alavi, G Li Manni Journal of Chemical Theory and Computation 17 (9), 5684-5703, 2021 | 37 | 2021 |
| Chemical insights into the electronic structure of Fe (II) porphyrin using FCIQMC, DMRG, and generalized active spaces O Weser, L Freitag, K Guther, A Alavi, G Li Manni International Journal of Quantum Chemistry 121 (3), e26454, 2021 | 25 | 2021 |
| Stochastic Generalized Active Space Self-Consistent Field: Theory and Application O Weser, K Guther, K Ghanem, G Li Manni Journal of chemical theory and computation 18 (1), 251-272, 2021 | 21 | 2021 |
| Challenging High-Level ab initio Rovibrational Spectroscopy: The Nitrous Oxide Molecule B Schröder, P Sebald, C Stein, O Weser, P Botschwina Zeitschrift für Physikalische Chemie 229 (10-12), 1663-1690, 2015 | 20 | 2015 |
| High-level theoretical spectroscopic parameters for three ions of astrochemical interest C Stein, O Weser, B Schröder, P Botschwina Molecular Physics 113 (15-16), 2169-2178, 2015 | 13 | 2015 |
| Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC+ B Schröder, O Weser, P Sebald, P Botschwina Molecular Physics 113 (13-14), 1914-1923, 2015 | 11 | 2015 |
| Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach O Weser, N Liebermann, D Kats, A Alavi, G Li Manni The Journal of Physical Chemistry A 126 (12), 2050-2060, 2022 | 10 | 2022 |
| In search of the reason for the breathing effect of MIL53 metal-organic framework: An ab initio multiconfigurational study O Weser, V Veryazov Frontiers in Chemistry 5, 111, 2017 | 10 | 2017 |
| Quenched Lewis Acidity: Studies on the Medium Dependent Fluorescence of Zinc (II) Complexes H Kurz, G Hörner, O Weser, G Li Manni, B Weber Chemistry–A European Journal 27 (61), 15159-15171, 2021 | 6 | 2021 |
| Automated handling of complex chemical structures in Z‐matrix coordinates—The chemcoord library O Weser, B Hein‐Janke, RA Mata Journal of Computational Chemistry 44 (5), 710-726, 2023 | 5 | 2023 |
| Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation O Weser, A Alavi, GL Manni Journal of Chemical Theory and Computation 19 (24), 9118-9135, 2023 | 2 | 2023 |
| Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach GL Manni, O Weser, N Liebermann, D Kats, A Alavi | | 2022 |
| Hidden Lewis acidity: Studies on the medium and structure dependent fluorescence of zinc (II) complexes H Kurz, G Hörner, O Weser, GL Manni, B Weber | | 2021 |
