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Results: 5

Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluis Blancafort, Ben Zhong Tang
Unusual Through‐Space Interactions between Oxygen Atoms Mediate Inverse Morphochromism of an AIE Luminogen
Angew. Chem., 2020, 59, 8552-8559
DOI: 10.1002/anie.201908573
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Verònica Postils, Carlos Delgado-Alonso, Josep M. Luis, Pedro Salvador
An Objective Alternative to IUPAC’s Approach to Assign Oxidation States
Angew. Chem. Int. Ed., 2018, 57, 10525-10529
DOI: 10.1002/anie.201802745
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764g
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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