Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Markus Bursch(Fracture Analysis Consultants (United States)), Stefan Grimme(Center for Theoretical Physics)
Cited by 225
Related Papers
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
|Physical Chemistry Chemical Physics|2017|1.9k
Extended <scp>tight‐binding</scp> quantum chemistry methods
|Wiley Interdisciplinary Reviews Computational Molecular Science|2020|1.5k
Report on the sixth blind test of organic crystal structure prediction methods
|Acta Crystallographica Section B Structural Science Crystal Engineering and Materials|2016|604