Results: 17
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/D3CS00725AKeywords: 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.3c02485Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials
Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, 29, e202300193
DOI: 10.1002/chem.202300193Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms
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, [], e202302448
DOI: 10.1002/chem.202302448Keywords: 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, [], ASAP-
DOI: 10.1021/jacs.3c07335Keywords: 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.4447Keywords: 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.3c00025Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms
Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355jKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics
Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms
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.202100261Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states