Kristine Pierloot
Affiliations: | Department of Chemistry | Katholieke Universiteit Leuven, Leuven, Vlaanderen, Belgium |
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| Pierloot K, Phung QM, Ghosh A. (2020) Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation. Inorganic Chemistry. 59: 11493-11502 |
| Aquilante F, Autschbach J, Baiardi A, et al. (2020) Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117 |
| Fernández Galván I, Vacher M, Alavi A, et al. (2019) OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation |
| Phung QM, Pierloot K. (2019) Electronic Structure of N-Bridged High-Valent Diiron-Oxo. Chemistry (Weinheim An Der Bergstrasse, Germany) |
| Phung QM, Pierloot K. (2019) Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group. Journal of Chemical Theory and Computation |
| Feldt M, Phung QM, Pierloot K, et al. (2019) On the Limits of Coupled Cluster Calculations for Non-Heme Iron Complexes. Journal of Chemical Theory and Computation |
| Vanquickenborne LG, Vinckier AE, Pierloot K. (2019) A Density Functional Study of the Structure and Stability of CrF(4), CrF(5), and CrF(6). Inorganic Chemistry. 35: 1305-1309 |
| Guo M, Källman E, Pinjari RV, et al. (2018) Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra. Journal of Chemical Theory and Computation |
| Dong G, Phung QM, Pierloot K, et al. (2018) Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods. Inorganic Chemistry |
| Bibi N, de Arruda EGR, Domingo A, et al. (2018) Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes. Inorganic Chemistry |