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Results: 1902

Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla Quintana, AntonJ Stasyuk, Yoko Yamakoshi, Miquel Solà
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, MarisaA. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb
An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC08610D
OpenAccess: Link
Keywords: Computational chemistry, Spectroscopy

Louis Van Nyvel, Mercedes Alonso, Miquel Solà
Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N ]annulenes
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC08225G
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Anjana Rajeev, Sethuraman Muthuramalingam, VisvesvararPitchai Murugan, Miquel Costas, Prabha Vadivelu, Muniyandi Sankaralingam
Unveiling the Catalytic Activity of Nickel(II) Complexes of Pentadentate Ligands in Aromatic Oxidations
ChemCatChem, 2025, 17, ASAP-
DOI: 10.1002/cctc.202401645
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis

Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna
Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility
Chemistry A European J, 2025, 31, ASAP-
DOI: 10.1002/chem.202403747
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Gerrit-Jan Linker, Marcel Swart, PietTh. van Duijnen
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Int J of Quantum Chemistry, 2025, 125, ASAP-
DOI: 10.1002/qua.70032
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

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, [], ASAP-
DOI: 10.1021/jacs.4c16401
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, JosepM. Luis, Borys Ośmiałowski
Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
J. Org. Chem., 2025, 90, 2790-2799
DOI: 10.1021/acs.joc.4c03077
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

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