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Results: 22

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

Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu
Neutral All-Metal σ-Aromaticity in a Rhombic Cluster
J. Am. Chem. Soc., 2025, 147, 14769-14776
DOI: 10.1021/jacs.5c03828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Ya-Shan Huang, Hong-Lei Xu, Wen-Juan Tian, Zi-Sheng Li, Sílvia Escayola, Miquel Solà, Alvaro Muñoz-Castro, Zhong-Ming Sun
[Co₃ @Ge₆ Sn₁₈ ]^5– : A Giant σ-Aromatic Cluster Analogous to H₃ ⁺ and Li₃ ⁺
J. Am. Chem. Soc., 2025, 147, 9407-9414
DOI: 10.1021/jacs.4c16401
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues
J. Org. Chem., 2025, 28, 9743–9756
10.1021/acs.joc.5c00578
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

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

Manuel Buendía, Anton J. Stasyuk, Salvatore Filippone, Miquel Solà, Nazario Martín
All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes
Org. Chem. Front., 2025, 12, 1438-1443
DOI: 10.1039/D4QO02071E
OpenAccess: –
Keywords: Confined space, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Ricardo Pino-Rios, Rodrigo Báez-Grez, DariuszW. Szczepanik, Miquel Solà
Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan,Phys. Chem. Chem. Phys. , 2025,27 , DOI: 10.1039/D4CP02863E
Phys. Chem. Chem. Phys., 2025, 27, 4973-4975
DOI: 10.1039/d4cp04691a
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials

Ricardo Pino-Rios, Rodrigo Báe-Grez, DariuszW. Szczepanik, Miquel Solà
Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2025, 27, 4976-4976
DOI: 10.1039/D5CP90023A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials