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Results: 39

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, 16, 2673-2681
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

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, 16, 5613-5622
DOI: 10.1039/D4SC08225G
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà
Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids
Eur J Org Chem, 2025, [], ASAP-
DOI: 10.1002/ejoc.202500376
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Komal Jindal, Atreyee Majumdar, Raghunathan Ramakrishnan
Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour” by R. Pino-Rios, R. Báez-Grez, D. W. Szczepanik, and M. Solá,Phys. Chem. Chem. Phys. , 2024,26 , 15386
Phys. Chem. Chem. Phys., 2025, 27, 4968-4972
DOI: 10.1039/D4CP02863E
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

Nabhendu Pal, Jin Xiong, Mehmet Jahja, Sami Mahri, VictorG. Young, Yisong Guo, Marcel Swart, Lawrence Que
A 5,000-fold increase in the HAT reactivity of a nonheme FeIV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles
Proc. Natl. Acad. Sci. U.S.A., 2025, 122, e2414962122
DOI: 10.1073/pnas.2414962122
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spin states

Gibu George, Anton J. Stasyuk, Miquel Solà
Prediction of the ground state for indenofluorene-type systems with Clar’s π-sextet model
Chem. Sci., 2024, 15, 13676-13687
DOI: 10.1039/D4SC03465A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun
[K2 (Bi@Pd12 @Bi20 )]4– : An Endohedral Inorganic Fullerene with Spherical Aromaticity
J. Am. Chem. Soc., 2024, 146, 14166-14173
DOI: 10.1021/jacs.4c03024
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

Nathalie Proos Vedin, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Then ,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?
J. Phys. Chem. A, 2024, 128, 4493-4506
DOI: 10.1021/acs.jpca.4c02580
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Sílvia Escayola, Elisa Jimenez-Izal, Eduard Matito, JesusM. Ugalde, Rafael Grande-Aztatzi, JoseM. Mercero
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects
Phys. Chem. Chem. Phys., 2024, 26, 12619-12627
DOI: 10.1039/D4CP00484A
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Excited states, Spin states

Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solà
Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2024, 26, 15386-15392
DOI: 10.1039/D4CP01284D
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

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