List of peer-reviewed publications (=12)

  1. Martin, N. P.; Petrus, E.; Segado, M.; Arteaga, A.; Zakharov, L. N.; Bo, C.; Nyman, M. Strategic Capture of the {Nb7} Polyoxometalate. Chem. - A Eur. J. 2019, 10580–10584. DOI

  2. Petrus, E.; Bo, C. Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes. J. Comput. Chem. 2020, 41 (11), 1124–1129. DOI

  3. Petrus, E.; Segado, M.; Bandeira, N. A. G.; Bo, C. Unveiling a Photoinduced Hydrogen Evolution Reaction Mechanism via the Concerted Formation of Uranyl Peroxide. Inorg. Chem. 2020, 59 (12), 8353–8360. DOI

  4. Petrus, E.; Segado, M.; Bo, C. Nucleation Mechanisms and Speciation of Metal Oxide Clusters. Chem. Sci. 2020, 11, 8448-8456. DOI; Preprint Available at chemrxiv

  5. Petrus, E.; Bo, C. Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants. J. Phys. Chem. A 2021, 125, 23, 5212–5219. DOI; Preprint Available at chemrxiv

  6. Rahman, T.; Petrus, E.; Segado, M.; Martin, N. P.; Palys, L. N.; Rambaran, M. A.; Ohlin, A.; Bo, C.; Nyman, M. Predicting the Solubility of Inorganic Ion Pairs in Water Angew. Chem. Int. Ed. 2022, 61, e202117839; DOI

  7. Petrus, E.; Segado, M.; Bo, C. Computational Prediction of Speciation Diagrams and Nucleation Mechanisms: Molecular Vanadium, Niobium and Tantalum Oxide Nanoclusters in Solution Inorg. Chem. 2022, 61, 35, 13708–13718. DOI; Preprint Available at chemrxiv

  8. Garay-Ruiz, D.; Petrus, E.; Bo, C. New graph-based computational methods for dealing with chemical reactivity and catalysis Revista de la Societat Catalana de Quimica, 2023, 22, 23-38 DOI

  9. Petrus, E.; Garay-Ruiz, D.; Reiher, M.; Bo, C. Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form? J. Am. Chem. Soc. 2023, 145, 34, 18920-18930; DOI

  10. Tamai, N.; Ogiwara, N.; Hayashi, E.; Kamata, K.; Misaya, T.; Ito, T.; Kojima, T.; Segado, M.; Petrus, E.; Bo, C.; Uchida, S. A redox-active inorganic crown ether based on a polyoxometalate capsule Chem. Sci. 2023, 14, 20, 5453-5459; DOI

  11. Petrus, E.; Buils, J.; Garay-Ruiz, D.; Segado-Centellas, M.; Bo, C. POMSimulator: An open-source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates J. Comput. Chem. 2024, 45, 2242–2250; DOI

  12. Buils, J.; Garay-Ruiz, D.; Segado-Centellas, M.; Petrus, E.; Bo, C. Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate Chem. Sci. 2024, 15, 14218-14227; DOI