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Results: 4

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, [], ASAP-
DOI: 10.1039/D3CS00725A
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

Mesías Orozco-Ic, Luis Soriano-Agueda, Sílvia Escayola, Dage Sundholm, Gabriel Merino, Eduard Matito
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, [], ASAP-
DOI: 10.1021/acs.joc.3c02485
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

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, [], ASAP-
DOI: 10.1021/acs.jpca.4c02580
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
Keywords: Aromaticity, Computational chemistry, Excited states, Spin states

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