Concepedia
Nature Communications · 2024 · 34 citations · 62 references
Open access
62
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 53.8K citations
Engineering, Physics, Natural Sciences +11
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations
Engineering, Electron Diffraction, Computational Chemistry +17
Effect of the damping function in dispersion corrected density functional theory
Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 25.5K citations
Numerical Analysis, Rational Damping, Engineering +13
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.3K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Enantioselective cyanation of benzylic C–H bonds via copper-catalyzed radical relay
Wen Zhang, Fei Wang, Scott D. McCann et al. · Science · 2016 · 661 citations · Full text