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Results: 38

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

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

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, [], ASAP-
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 Fe^IV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles
Proc. Natl. Acad. Sci. U.S.A., 2025, 122, ASAP-
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, [], ASAP-
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

Kazuki Nakanishi, LeonardoI. Lugo-Fuentes, Jun Manabe, Ronghao Guo, Soichi Kikkawa, Seiji Yamazoe, Kenji Komaguchi, Shoko Kume, DariuszW. Szczepanik, Miquel Solà, J.OscarC. Jimenez-Halla, Sadafumi Nishihara, Kazuyuki Kubo, Yohsuke Yamamoto, Masaaki Nakamoto, Tsutomu Mizuta, Rong Shang
Redox Activity of IrIII Complexes with Multidentate Ligands Based on Dipyrido‐annulated N‐Heterocyclic Carbenes: Access to High Valent and High Spin State with Carbon Donors
Chemistry A European J, 2023, 29, e202302303
DOI: 10.1002/chem.202302303
OpenAccess: –
Keywords: High-valent metal complexes, Organometallics, Oxidation, Spin states