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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
Density functionals for inorganometallic and organometallic chemistry.
Schultz NE, Zhao Y, Truhlar DG. Schultz NE, et al. J Phys Chem A. 2005 Dec 15;109(49):11127-43. doi: 10.1021/jp0539223. J Phys Chem A. 2005. PMID: 16331896
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
Zhao Y, Schultz NE, Truhlar DG. Zhao Y, et al. J Chem Theory Comput. 2006 Mar;2(2):364-82. doi: 10.1021/ct0502763. J Chem Theory Comput. 2006. PMID: 26626525
Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.
Zhao M, Iron MA, Staszewski P, Schultz NE, Valero R, Truhlar DG. Zhao M, et al. J Chem Theory Comput. 2009 Mar 10;5(3):594-604. doi: 10.1021/ct8004535. J Chem Theory Comput. 2009. PMID: 26610225
A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy.
Miller SR, Schultz NE, Truhlar DG, Leopold DG. Miller SR, et al. J Chem Phys. 2009 Jan 14;130(2):024304. doi: 10.1063/1.3008056. J Chem Phys. 2009. PMID: 19154025
Phase behavior of elemental aluminum using monte carlo simulations.
Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG. Bhatt D, et al. J Phys Chem B. 2006 Dec 28;110(51):26135-42. doi: 10.1021/jp064169w. J Phys Chem B. 2006. PMID: 17181268
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