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- W2896565706 abstract "Abstract 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." @default.
- W2896565706 created "2018-10-26" @default.
- W2896565706 creator A5015384659 @default.
- W2896565706 creator A5023369370 @default.
- W2896565706 creator A5071983925 @default.
- W2896565706 creator A5078023435 @default.
- W2896565706 date "2018-10-08" @default.
- W2896565706 modified "2023-10-05" @default.
- W2896565706 title "Latin American contributions to quantum chemical topology" @default.
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