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Results: 471

Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135E
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333-29337
DOI: 10.1039/D2CP05221K
Keywords: Chemical bonding, Electron delocalization, Organometallics

Pau Besalú-Sala, Miquel Solà, JosepM. Luis, Miquel Torrent-Sucarrat
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
ACS Catal., 2021, 1, 14467-14479
DOI: 10.1021/acscatal.1c04247
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

JesúsA. Luque-Urrutia, Tània Pèlachs, Miquel Solà, Albert Poater
Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines
ACS Catal., 2021, 11, 6155-6161
DOI: 10.1021/acscatal.1c00693
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Albert Artigas, Cristina Castanyer, Nil Roig, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Synthesis of Fused Dihydroazepine Derivatives of Fullerenes by a Rh‐Catalyzed Cascade Process
Adv. Synth. Catal., 2021, 363, 3835-3844
DOI: 10.1002/adsc.202100644
Keywords: Cycloaddition, Fullerenes, Organometallics, 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.202100261
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Uriel Sierra, Edgar Cuara, Alfonso Mercado, Enrique Díaz-Barriga, Arely Bahena, Alonso Cortés, J.Pablo Martínez, Miquel Solà, Salvador Fernández
Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight
Appl Nanosci, 2021, 11, 1637-1649
DOI: 10.1007/s13204-021-01798-4
Keywords: Computational chemistry, Computational chemistry, Reaction mechanisms

Sílvia Escayola, Jordi Poater, Miguel Ramos, JesúsAntonio Luque-Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Appl Organomet Chem, 2021, 35, e6362
DOI: 10.1002/aoc.6362
Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Sílvia Escayola, Albert Poater, Alvaro Muñoz-Castro, Miquel Solà
An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene
Chem. Commun., 2021, 57, 3087-3090
DOI: 10.1039/D1CC00593F
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Supramolecular chemistry

JuanPablo Martínez, Miquel Solà, Albert Poater
Predictive catalysis in olefin metathesis with Ru‐based catalysts with annulated C60 fullerenes in the N‐heterocyclic carbenes
Chem. Eur. J., 2021, 27, 18074-18083
DOI: 10.1002/chem.202100840
Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms