Publications

1. Petrus, E.; Segado, M.; Bo, C. Nucleation mechanisms and speciation of metal oxide clusters Chem. Sci., 2020, 11, 8448-8456 doi.org/10.1039/D0SC03530K open access

2. 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.org/10.1021/acs.jpca.1c03292

3. 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.org/10.1021/acs.inorgchem.2c00925

4. 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.org/10.1021/jacs.3c05514

5. 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.org/10.2436/20.2003.01.142 open access

6. 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, 1-9 doi.org/10.1002/jcc.27389 open access

7. 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, doi.org/10.1039/d4sc03282a open access