Energy decomposition analysis of covalent bonds and intermolecular interactions.

By Peifeng Su, Hui Li. Journal of Chemical Physics, 2009

876 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/363d3c9cddcf970b248f1154f9cd0a33bd719b39

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. M. J. Turner
2. Peter R. Spackman
3. Joshua J. McKinnon
4. Dylan Jayatilaka
5. Mark A. Spackman
6. Daniel J. Grimwood
7. C. Mackenzie
8. S. Wolff

In Physical and Theoretical Chemistry

1. Dylan Jayatilaka
2. Mark A. Spackman
3. M. J. Turner
4. Peter R. Spackman
5. Joshua J. McKinnon
6. Daniel J. Grimwood
7. C. Mackenzie
8. S. Wolff

Citations in the corpus

• CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems (2017, methodology): “In the present work, E0ele, the classical electrostatic energy of interaction between monomer charge distributions, and E0rep, the exchange–repulsion energy, are obtained from the antisymmetric product of the monomer spin orbitals as described by Su & Li (2009).”
• CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals (2021, methodology): “…correction (Grimme, 2006), and Erep is the exchange-repulsion energy calculated between unperturbed quantum-mechanical charge distributions of the monomers according to the formula for the sum of the exchange and repulsion terms reported by Su & Li (2009) and earlier by Hayes & Stone (1984).”