Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.
By Jeng-Da Chai, M. Head‐Gordon. Physical Chemistry, Chemical Physics - PCCP, 2008
3,800 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Catalysis
View Paper: https://www.semanticscholar.org/paper/58d701f2884bb0fd2dc20054521e979d9b2fdf2b
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In Atomic and Molecular Physics, and Optics
In Catalysis
Citations in the corpus
- Single-Junction Organic Solar Cell with over 15% Efficiency Using Fused-Ring Acceptor with Electron-Deficient Core (2019, neutral): “01.(46,47) To simplify the calculations, the alkyl side chains on the thiophene units were replaced by –CH3 groups, but the whole 2-ethylhexyl side chains on the two nitrogen atoms were included.”
- QMugs, quantum mechanical properties of drug-like molecules (2022, positive): “Per compound, three conformers were generated, and their geometries were optimized using the semi-empirical GFN2-xTB method 26–29 , whereas a comprehensive array of quantum properties was computed at the DFT level of theory using the ω B97X-D functional 35 and the def2-SVP Karlsruhe basis set 36 .”