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Results: 27

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, JuanV. Alegre-Requena, Miquel Solà, Valerio D’Elia, Albert Poater
Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid
Ind. Chem. Mater., 2025, [], ASAP-
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Omkar Charapale, Jordi Poater, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Diels–Alder Cycloaddition of Cyclopentadiene to C60 and Si60 and Their Endohedral Li+ Counterparts
J. Phys. Chem. A, 2025, 129, 1386-1395
DOI: 10.1021/acs.jpca.4c08287
OpenAccess: Link
Keywords: Cycloaddition, Reaction mechanisms, Regioselectivite functionalization

Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà;, Albert Poater, Sergio Posada-Pérez
Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡
J. Phys. Chem. C, 2025, 129, 8075-8085
DOI: 10.1021/acs.jpcc.4c08038
OpenAccess: –
Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable Catalysis

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface
Solar Energy Materials and Solar Cells, 2025, 283, 113441-
DOI: 10.1016/j.solmat.2025.113441
OpenAccess: Link
Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

Gibu George, Sergio Posada-Pérez
Interaction of C60 with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C60 in Surface Engineering
Chemistry A European J, 2024, 30, e202401283
DOI: 10.1002/chem.202401283
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry

Amir Mohammad Mansouri, NonaGhasemi Hamedani, Chen Zou, Saber Mousavi, HosseinAli Khonakdar, Naeimeh Bahri-Laleh, Montserrat Rodríguez-Pizarro, Artur Brotons-Rufes, Sergio Posada-Pérez, Albert Poater
Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach
Chemistry A European J, 2024, 30, e202401926
DOI: 10.1002/chem.202401926
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Hyunchul Oh, Nikolay Tumanov, Voraksmy Ban, Xiao Li, Bo Richter, Matthew R. Hudson, Craig M. Brown, GailN. Iles, Dirk Wallacher, Scott W. Jorgensen, Luke Daemen, Rafael Balderas-Xicohténcatl, Yongqiang Cheng, Anibal J. Ramirez-Cuesta, Michael Heere, Sergio Posada-Pérez, Geoffroy Hautier, Michael Hirscher, Torben R. Jensen, Yaroslav Filinchuk
Small-pore hydridic frameworks store densely packed hydrogen
Nat. Chem., 2024, 16, 809-816
DOI: 10.1038/s41557-024-01443-x
OpenAccess: Link
Keywords: Computational chemistry

Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2023, 612, 155822-
DOI: 10.1016/j.apsusc.2022.155822
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

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