- Home
- Resarch
- Research Groups
- Prof. Carles Bo
Prof. Carles Bo
Computational modeling of chemical reactivity
Research
The Bo group develops and applies computational methods to address fundamental problems in chemical reactivity and catalysis: reaction mechanisms of transition-metal catalyzed processes, organo-catalytic reactions, CO2 fixation strategies, and in polyoxometalates chemistry. The group uses methods based on density functional theory (DFT), molecular dynamics simulations, and their own developed methods as basic tools to provide new understanding of reaction mechanisms and predict properties of complex systems in solution.
Our research group aims to help solve societal challenges by understanding chemistry at an atomic level using quantum mechanics methods and molecular simulations
Highlighted Publications
-
2024 | Chem. Sci.
Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate
Buils, J.; Garay-Ruiz, D.; Segado-Centellas, M.; Petrus, E.; Bo, C. -
2023 | J. Am. Chem. Soc.
Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?
Petrus, E.; Garay-Ruiz, D.; Reiher, M.; Bo, C. -
2022 | Angew. Chem. Int. Ed.
Predicting the Solubility of Inorganic Ions Pairs in Water
Rahman, T.; Petrus, E.; Segado, M.; Martin, N. P.; Palys, L. N.; Rambaran, M. A.; Ohlin, C. A.; Bo, C.; Nyman, M. -
2022 | J. Cheminformatics
Chemical reaction network knowledge graphs: the OntoRXN ontology
Garay-Ruiz, D.; Bo, C. -
2018 | Nat. Catal.
The role of computational results databases in accelerating the discovery of catalysts
C. Bo, F. Maseras, N. López
Our team
Life Group and Community
Life in ICIQ research groups is collaborative and inclusive, blending scientific work with social connection. With team members from diverse backgrounds, each group embraces cultural exchange, often gathering over food, music, and local traditions. Beyond lab work, groups enjoy activities like beach outings, hikes, and holiday celebrations, building a supportive community that values teamwork.
Job offers
| Title | Reference | Deadline | |
|---|---|---|---|
| Human Resources Technician (MGMT 2025-02) | Reference: 5561290 |
 14-02-2025 - 21-02-2025 |
APPLY |
| ICIQ Master Projects Fellowship Programme - FIRST CALL 2025 | Reference: 5529113 |
10-02-2025 - 16-03-2025 |
APPLY |
| Project Researcher Innovation and Valorisation Laboratory (KTT 2025-01) | Reference: 5503756 |
31-01-2025 - 21-02-2025 |
APPLY |
| ICIQ FULLY-FUNDED PhD PROGRAMME 2025 – FIRST CALL | Reference: 5467196 |
27-01-2025 - 23-02-2025 |
APPLY |
Let's create a brighter future
Join our team to work with renowned researchers, tackle groundbreaking
projects and contribute to meaningful scientific advancements
