Staff

Enric Petrus

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Dr. Enric Petrus

Postdoctoral Scientist

Department Environmental Chemistry

About Me

Hello, my name is Enric Petrus Pérez, and I am from Barcelona (Spain). My research focuses on using quantum chemistry methods and chemical reaction network tools to rationalize and predict the behavior of chemical processes in water.

I carried out my bachelor in Chemistry (2013-2017), and my master in Synthesis, Catalysis and Molecular Design (2017-2018) at the Roviri i Virgili University. Then, I did my PhD thesis (2018-2022) about the development of POMSimulator, a quantum mechanical methodology for predicting the reaction mechanisms and aqueous speciation of polyoxometalates, under the supervision of Prof. Carles Bo at ICIQ.

In June 2023, I moved to Switzerland to work as a postdoctoral researcher at Dr. Thomas Hofstetter group in the Department Environmental Chemistry (UChem), and in collaboration with Urs von Guten (also at Eawag) and Markus Reiher (ETH Zürich).

For more information, you can check my personal web page. You can contact me via email at enric.petrus@eawag.ch or informally via Twitter/X.

Projects

Autonomous quantum chemical reaction network explorations enable the elucidation of oxidative water treatment chemistry...

QC Reaction Network Exploration

Curriculum Vitae

Selected Publications

  1. Petrus, E.; Bo, C. Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes. J. Comput. Chem. 2020, 41 (11), 1124–1129.
  2. 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.
  3. Petrus, E.; Segado, M.; Bo, C. Nucleation Mechanisms and Speciation of Metal Oxide Clusters. Chem. Sci. 2020, 11, 8448-8456.
  4. 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. .
  5. 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
  6. 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.
  7. 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
  8. 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
  9. 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
  10. 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

Files

Address

E-Mail: enric.petrus@eawag.ch
Phone: +41 58 765 5545
Fax: +41 58 765 5802
Address: Eawag
Überlandstrasse 133
8600 Dübendorf
Office: BU F15
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