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Results: 395

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, [], ASAP-
DOI: 10.1002/anie.202100261
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

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

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Alvaro Muñoz-Castro, Miquel Solà
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π‐Aromatic Circuits
Chem. Eur. J., 2021, 27, 802-808
DOI: 10.1002/chem.202004322
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Ricardo Pino-Rios, Miquel Solà
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule
J. Phys. Chem. A, 2021, 125, 230–234
DOI: 10.1021/acs.jpca.0c09549

Wuttichai Natongchai, JesúsAntonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D’Elia, Albert Poater, Hendrik Zipse
Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
Org. Chem. Front. , 2021, [], ASAP
DOI: 10.1039/D0QO01327G

Pau Besalú-Sala, Alexander Voityuk, JosepM. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, [], ASAP-
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, ASAP-
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
Angew. Chem. Int. Ed.
, 2020, 59, 9018-9025
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Wei W. Chen, Anton Cunillera, Dandan Chen, Sébastien Lethu, Albert López de Moragas, Jun Zhu, Miquel Solà, Ana B. Cuenca, Alexandr Shafir
Iodane‐Guidedortho C−H Allylation
Angew. Chem. Int. Ed., 2020, 59, 20201-20207
DOI: 10.1002/anie.202009369
Keywords: Aromaticity, Cycloaddition, Reaction mechanisms

Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater
The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst
Catalysis Today, 2020, 358, 278-283
DOI: 10.1016/j.cattod.2019.12.005
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis