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physics.chem-ph2019★ 223 cited
Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
Jan M. L. Martin, Golokesh Santra
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P.…
physics.chem-ph2019★ 31 cited
Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark
Golokesh Santra, Jan M. L. Martin
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMA…
physics.chem-ph2019★ 16 cited
Coupled Cluster Benchmark of New Density Functionals and Domain Pair Natural Orbital Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II) Chloride Carbonyls
Irena Efremenko, Jan M. L. Martin
In the present work, we tested the performance of several new functionals for studying the mechanisms of concurrent reaction of hydroarylation and oxidative coupling catalyzed by R…