Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.

Keywords

Thermochemistry, Chemistry, Bond-dissociation energy, Non-covalent interactions, Density functional theory

References

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• Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer.Fabrizio Santoro, Vincenzo Barone, Roberto Improta — 2008
• On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.Charis Quay Huei Li — 2008
• Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.José Manuel Sánchez Ron — 2009
• Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes.G.G. Arushanov — 2009
• Unexpected "amphoteric" character of the halogen bond: the charge density study of the co-crystal of N-methylpyrazine iodide with I2.H. Jeffrey Homan, James R. Thiele, Garrett W. Unrein — 2010
• Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state.千鶴子 山本 — 2010
• Carbocations or cyclopropyl gold carbenes in cyclizations of enynes.H. Merler, Bart Kamp — 2011
• Calculated hydride and fluoride affinities of a series of carbenium and silylium cations in the gas phase and in C6H5Cl solution.Esdres Jaruchik Naveiras — 2011
• A computational experiment to study hydrogenations of various unsaturated compounds catalyzed by a rationally designed metal-free catalyst.Hillary Dee VanSpronsen — 2012
• Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.克介 佐竹, 馨 梅山 — 2012
• Stability and reactivity of methane clathrate hydrates: insights from density functional theory.Sahite Gaye — 2012
• On the chemical repair of DNA radicals by glutathione: hydrogen vs electron transfer.良雄 大谷 — 2012
• Computational study of chain transfer to monomer reactions in high-temperature polymerization of alkyl acrylates.A.H. Pijnappel — 2013
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• Quantum chemical and kinetics study of the thermal gas phase decomposition of 2-chloropropene.Gillian Pugh, Nigel Parton — 2013
• Halogen bonds with benzene: An assessment of DFT functionals仁美 竹元 — 2014

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