Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.

By Yan Zhao, Donald G. Truhlar. Journal of Chemical Theory and Computation, 2008

1,038 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/5a9f8a2a012ca812500a102337869a9ec0eae6a4

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. Roberto Peverati
2. Donald G. Truhlar
3. Jeremy R. Greenwood
4. David Calkins
5. John C. Shelley
6. Arron P. Sullivan
7. Stefan Grimme
8. M. Head‐Gordon

In Materials Chemistry

1. Roberto Peverati
2. Donald G. Truhlar
3. Jeremy R. Greenwood
4. David Calkins
5. John C. Shelley
6. Arron P. Sullivan
7. Stefan Grimme
8. Yan Zhao

In Physical and Theoretical Chemistry

1. Roberto Peverati
2. Jeremy R. Greenwood
3. David Calkins
4. John C. Shelley
5. Arron P. Sullivan
6. Donald G. Truhlar
7. Yan Zhao
8. Stefan Grimme

Citations in the corpus

• Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution (2010, methodology): “This hybrid meta density functional has been shown to provide broad accuracy for main group chemistry [23] and we have spot checked the results for tautomers against results from Coupled Cluster Theory and complete basis set extrapolation in gas phase and with a variety of solvation models [24].”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, methodology): “For this database, we used the MG3SXP basis set [67].”