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Latin American contributions to quantum chemical topology
Author(s) -
GarcíaRevilla Marco A.,
CortésGuzmán Fernando,
RochaRinza Tomás,
HernándezTrujillo Jesús
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25789
Subject(s) - delocalized electron , atoms in molecules , quantum chemistry , topology (electrical circuits) , density functional theory , excited state , field (mathematics) , chemical bond , virial theorem , physics , electron density , coupled cluster , electron , molecule , quantum , quantum mechanics , mathematics , supramolecular chemistry , combinatorics , galaxy , pure mathematics
We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties, and chemical reactivity are presented. We also consider the coupling of QTAIM with time‐dependent density functional theory, the virial theorem in the Kohn‐Sham method and the inclusion of electron dynamical correlation in the interacting quantum atoms method using coupled cluster and multi‐configurational densities. Additionally, we describe the development of efficient algorithms for the calculation of topological properties derived from the electron density. This review is aimed not only at providing an account of the contributions to QCT in Latin America but also at stimulating guides for further progress in the field.