QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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Jesús Hernández-Trujillo
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Local spin of atoms in molecules: relation to electron localization and delocalization
A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force
The Ehrenfest force field: A perspective based on electron density functions
Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space
The Rotational Barrier of Ethane and Some of its Hexasubstituted Derivatives in Terms of the Forces acting on the Electron Distribution
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