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2020

Unusual Through‐Space Interactions between Oxygen Atoms that Mediate Inverse Morphochromism of an AIE Luminogen

Authors: 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, Lluís Blancafort, Ben Zhong Tang

Angewandte Chemie International Edition, 2020, 59, 22, 8552-8559

DOI: 10.1002/anie.201908573

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

Authors: Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T. Bell, Pedro Salvador, Martin Head-Gordon

Inorganic Chemistry, 2020, 59, 20, 15410-15420

DOI: 10.1021/acs.inorgchem.0c02405

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis

Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Authors: Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador

Molecules, 2020, 25, 1, 234

DOI: 10.3390/molecules25010234

Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

2019

Iterative Atomic Charge Partitioning of Valence Electron Density

Authors: Sergei F. Vyboishchikov, Alexander A. Voityuk

Journal of Computational Chemistry, 2019, 40, 7, 875-884

DOI: 10.1002/jcc.25771

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

2018

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Authors: Ouissam El Bakouri, Verònica Postils, Marc Garcia‐Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà

Chemistry – A European Journal, 2018, 24, 39, 9853-9859

DOI: 10.1002/chem.201800878

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

A simple model for calculating atomic charges in molecules

Authors: Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2018, 20, 36, 23328-23337

DOI: 10.1039/c8cp03764g

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Theoretical study of non-Hammettvs.Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines

Authors: Xing-Liang Peng, Annapaola Migani, Quan-Song Li, Ze-Sheng Li, Lluís Blancafort

Physical Chemistry Chemical Physics, 2018, 20, 2, 1181-1188

DOI: 10.1039/c7cp07281c

Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

2017

Electron correlation effects in third-order densities

Authors: Mauricio Rodriguez-Mayorga, Eloy Ramos-Cordoba, Ferran Feixas, Eduard Matito

Physical Chemistry Chemical Physics, 2017, 19, 6, 4522-4529

DOI: 10.1039/c6cp07616e

Keywords: Ab initio theory, Confined space, Method development, Real-space analysis

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