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Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Schultz NE, Zhao Y, Truhlar DG. Schultz NE, et al. J Phys Chem A. 2005 May 19;109(19):4388-403. doi: 10.1021/jp0504468. J Phys Chem A. 2005. PMID: 16833770
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.
Alecu IM, Zheng J, Zhao Y, Truhlar DG. Alecu IM, et al. J Chem Theory Comput. 2010 Sep 14;6(9):2872-87. doi: 10.1021/ct100326h. Epub 2010 Aug 20. J Chem Theory Comput. 2010. PMID: 26616087
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.
Jacquemin D, Perp├Ęte EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG. Jacquemin D, et al. J Chem Theory Comput. 2010 Jul 13;6(7):2071-85. doi: 10.1021/ct100119e. Epub 2010 May 26. J Chem Theory Comput. 2010. PMID: 26615935
Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.
Zhao Y, Truhlar DG. Zhao Y, et al. J Phys Chem A. 2006 Dec 14;110(49):13126-30. doi: 10.1021/jp066479k. J Phys Chem A. 2006. PMID: 17149824
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L.
Luo S, Zhao Y, Truhlar DG. Luo S, et al. J Phys Chem Lett. 2012 Oct 18;3(20):2975-9. doi: 10.1021/jz301182a. Epub 2012 Oct 1. J Phys Chem Lett. 2012. PMID: 26292236
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