Concepedia

Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study

Adilson Luís Pereira Silva, Augusto César Azevedo Silva, Jaldyr de Jesus Gomes Varela Júnior

Computational and Theoretical Chemistry · 2022 · 30 citations · 63 references

DOI

Concepts

References

63

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao, Donald G. Truhlar · The Journal of Chemical Physics · 2006 · 5.1K citations

, , +17

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (<i>Z</i> = 1–86)

Stefan Grimme, Christoph Bannwarth, Philip Shushkov · Journal of Chemical Theory and Computation · 2017 · 2K citations · Full text

, , +17