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Results: 8

Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez
Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions
Applied Surface Science, 2025, 698, 163050-
DOI: 10.1016/j.apsusc.2025.163050
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Artur Brotons Rufes, JuanPablo Martínez, Nicolas Joly, Sylvain Gaillard, JeanLuc Renaud, Sergio Posada Pérez, Albert Poater
First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese
ChemCatChem, 2025, 17, ASAP-
DOI: 10.1002/cctc.202500570
OpenAccess: Link
Keywords: Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Artur Brotons-Rufes, Sergio Posada-Pérez, JuanPablo Martínez, Steven P. Nolan, Albert Poater
Challenges in olefin metathesis: past, present and future
Coordination Chemistry Reviews, 2025, 542, 216827-
DOI: 10.1016/j.ccr.2025.216827
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

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, 3, 452-463
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023, 5, 1395-1406
DOI: 10.3390/chemistry5020095
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria
Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups
Org. Chem. Front., 2023, 10, 42-53
DOI: 10.1039/D2QO01434C
OpenAccess: Link
Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable Catalysis

A. Vidal-López, S. Posada-Pérez, M. Solà, Poater A, V. D’ Elia
The importance of the bite angle of Metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions
GreenChE, 2022, 3, 180-187
DOI: 10.1016/j.gce.2021.12.010
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Chuanlong Wang, Akila C. Thenuwara, Jianmin Luo, Pralav P. Shetty, Matthew T. McDowell, Haoyu Zhu, Sergio Posada-Pérez, Hui Xiong, Geoffroy Hautier, Weiyang Li
Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions
Nat Commun, 2022, 13, 4934
DOI: 10.1038/s41467-022-32606-4
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry