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Results: 14

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V _Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, 53, 853-882
DOI: 10.1039/D3CS00725A
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra
Inorg. Chem., 2024, [], ASAP-
DOI: 10.1021/acs.inorgchem.4c03139
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

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, 89, 2459-2466
DOI: 10.1021/acs.joc.3c02485
OpenAccess: –
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, 128, 4493-4506
DOI: 10.1021/acs.jpca.4c02580
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Jordi Poater, Clara Viñas, Sílvia Escayola, Miquel Solà, Francesc Teixidor
Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o‐Carboryne as o‐Carborene
Chemistry A European J, 2023, 29, e202302448
DOI: 10.1002/chem.202302448
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Organometallics

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, 145, 22527-22538
DOI: 10.1021/jacs.3c07335
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states

Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, 60, 10255-10265
DOI: 10.1002/anie.202100261
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states