B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

By Bartolomeo Civalleri, Claudio Marcelo Zicovich-Wilson, L. Valenzano, P. Ugliengo. 2008

757 citations recorded by the source corpus.

Subfields: Inorganic Chemistry, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/1f1e6a1561e8f9e7f2bbeefe488e7c7fbd395f7b

How researchers see this paper

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

In Inorganic Chemistry

1. Alexandre Tkatchenko
2. Anthony Reilly
3. J. Hoja

In Materials Chemistry

1. Alexandre Tkatchenko
2. Anthony Reilly
3. J. Hoja
4. K. Müller
5. Frank No'e
6. Grgoire Montavon
7. Kristof T. Schütt
8. Wojciech Samek

In Physical and Theoretical Chemistry

1. Alexandre Tkatchenko
2. Anthony Reilly

Citations in the corpus

• First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, background): “9 kJ/mol, which corresponds to an error of almost 40 kJ/mol.(99) Therefore, it is imperative to include proper vdW interactions in DFT calculations.”