General performance of density functionals.

By Sérgio Filipe Sousa, Pedro Alexandrino Fernandes, Maria João Ramos. Journal of Physical Chemistry A, 2007

956 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0087945caef0e971fb5cd149840d575d3e4da514

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. J. Lewis
2. Eduardo V. Ludeña
3. Eugene S. Kryachko
4. O. V. Lilienfeld
5. Mehran Kardar
6. Anton Kokalj
7. Sergei V. Kalinin
8. Rudolf Podgornik

In Catalysis

1. Eduardo V. Ludeña
2. Eugene S. Kryachko
3. K. Momma
4. F. Izumi
5. Dario Alfè
6. M. Pozzo

In Materials Chemistry

1. Anton Kokalj
2. O. V. Lilienfeld
3. J. Lewis
4. Y. Chiang
5. Mehran Kardar
6. Eduardo V. Ludeña
7. J. Wettlaufer
8. Sergei V. Kalinin

Citations in the corpus

• Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist? (2020, methodology): “DFT calculations were performed with the Gaussian16 program [27] using the hybrid B3LYP functional [28], which is known to be reasonably accurate for the description of organic molecules [29].”
• Long Range Interactions in Nanoscale Science. (2010, background): “…successful in describing the properties in dense materials and isolated molecules, where local and semilocal approximations and their generalizations typically give satisfactory results Staroverov et al., 2003, 2004 ; hybrid functionals Sousa et al., 2007 play a special role in the molecular case.”
• Density functional theory: Foundations reviewed (2014, background): “[104,298].”