A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

By Stefan Grimme, Jens Antony, Stephan Ehrlich, H. Krieg. 2010

49,638 citations recorded by the source corpus.

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

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. Stefan Grimme
2. Roberto Peverati
3. Alexandre Tkatchenko
4. Donald G. Truhlar
5. Eduardo V. Ludeña
6. Eugene S. Kryachko
7. Christoph Bannwarth
8. J. Behler

In Inorganic Chemistry

1. Donald G. Truhlar
2. Alexandre Tkatchenko
3. Zhongfang Chen
4. Roberto Peverati
5. Zhen Zhou
6. Qing Tang
7. Bohayra Mortazavi
8. Pablo Rodriguez-Lopez

In Physical and Theoretical Chemistry

1. Roberto Peverati
2. Stefan Grimme
3. Qinxue Chen
4. Alexandre Tkatchenko
5. Tian Lu
6. Donald G. Truhlar
7. Zhongfang Chen
8. Christoph Bannwarth

Citations in the corpus

• Calculations of magnetically induced current densities: theory and applications (2016, methodology): “Grimme’s D3 correction was used for considering van der Waals interactions.(141) The calculations yielded a strong diatropic ring current for benzene and a strong paratropic current for the antiaromatic cyclobutadiene.”
• Variation in the In2O3 Crystal Phase Alters Catalytic Performance toward the Reverse Water Gas Shift Reaction (2019, neutral): “58 Surface models included three layers of c-In 2 O 3 (111) and h-In 2 O 3 (110), where all layers were relaxed to avoid generating dipoles that can arise when freezing oxide layers on the reverse side of the slab.”
• Intrinsic magnetic topological insulators in van der Waals layered MnBi2Te4-family materials (2018, methodology): “vdW corrections were included by the DFT-D3 method (57) when studying few-layer films or bulks.”