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Results: 65

Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2023, 612, 155822-
DOI: 10.1016/j.apsusc.2022.155822
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

Gabriel Merino, Miquel Solà, Israel Fernandez, Cina Foroutan-Nejad, Paolo Lazzeretti, Gernot Frenking, HarryLaurence Anderson, Dage Sundholm, Fernando Cossio, Marina A. Petrukhina, Jishan Wu, Judy Wu, Albeiro Restrepo
Aromaticity: Quo Vadis
Chem. Sci., 2023, 14, 5569-5576
DOI: 10.1039/D2SC04998H
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding

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

Lucas de Azevedo Santos, Daniel E. Trujillo-González, J. Oscar C. Jiménez-Halla, F. Matthias Bickelhaupt, Miquel Solà
Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy
Chemistry A European J, 2023, 30, e202303185
DOI: 10.1002/chem.202303185
OpenAccess: Link
Keywords: Chemical bonding

Daniel E. Trujillo-González, Gerardo González-García, Trevor A. Hamlin, F. Matthias Bickelhaupt, Holger Braunschweig, J. OscarC. Jiménez-Halla, Miquel Solà
The Search for Enhanced σ‐Donor Ligands to Stabilize Boron‐Boron Multiple Bonds
Eur J Inorg Chem, 2023, 26, e202200767
DOI: 10.1002/ejic.202200767
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan
Facile Construction of New Hybrid Conjugation via Boron Cage Extension
J. Am. Chem. Soc, 2023, 145, 3577-3587
DOI: 10.1021/jacs.2c12526
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization

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

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
OpenAccess: –
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

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