New exchange-correlation density functionals: The role of the kinetic-energy density

Keywords

Kinetic energy, Hybrid functional, Statistical physics, Energy density, Correlation

References

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Cited by

• Density functional study of double ionization energies.Костина Анастасия Олеговна — 2008
• Assessment and validation of density functional approximations for iron carbide and iron carbide cation.David R. Selviah — 2013
• Halogen bonds with benzene: An assessment of DFT functionals仁美 竹元 — 2014
• How does LCDFT compare to SAC-CI for the treatment of valence and Rydberg excited states of organic compounds?Fermín Rodríguez Gutiérrez — 2014
• How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?W. Boshuis — 2015
• Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.Margee Hume, Janet R. McColl‐Kennedy — 2012
• Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.Лукашенко Марианна Анатольевна — 2009
• Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperature.Predrag Novak, Peter Böhm, R.W. Darmitzel — 2016
• Development of density functional methods for iron-sulfur clusters : application to the elusive structure of the iron-molybdenum cofactor of nitrogenaseTravis V. Harris — 2011
• Computational studies on hypervalent iodonium(III) compounds as activated precursors for 18F radiofluorination of electron-rich arenesDavid E. Hill, Jason P. Holland — 2015
• Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field.Artëm E. Masunov, Dane Anderson, Alexandra Ya. Freidzon — 2015
• Choosing a density functional for static molecular polarizabilitiesTaozhe Wu, Yulia N. Kalugina, Ajit J. Thakkar — 2015
• Etude théorique de réactions de Heck intramoléculairesRaymond Grüber — 2014
• Structure and reactivity of transition metal clustersS. Mackenzie — 2013
• Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio proceduresLi‐Juan Yu, Farzaneh Sarrami, Robert J. O’Reilly — 2015
• Critical test of some computational methods for prediction of NMR 1H and 13C chemical shiftsEve Toomsalu, Peeter Burk — 2015
• TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitterChungang Min, Yan Leng, Xikun Yang — 2013
• Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: magnetic exchange of [(NH3)5Cr(mu-OH)Cr(NH3)5]5+ and [Cl3FeOFeCl3]2-.Bing‐Wu Wang, Hai‐Yan Wei, Mingwei Wang — 2005
• Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.Denis Jacquemin, Éric A. Perpète, Oleg A. Vydrov — 2007
• Benzobisoxazole-based electron transporting materials with high Tg and ambipolar property: high efficiency deep-red phosphorescent OLEDsXiaojun Yin, Ting‐Ke Zhang, Qiming Peng — 2015

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