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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
A Universal Organic Solvation Model.
Giesen DJ, Gu MZ, Cramer CJ, Truhlar DG. Giesen DJ, et al. J Org Chem. 1996 Dec 13;61(25):8720-8721. doi: 10.1021/jo9617427. J Org Chem. 1996. PMID: 11667839 No abstract available.
Quantum mechanical methods for enzyme kinetics.
Gao J, Truhlar DG. Gao J, et al. Annu Rev Phys Chem. 2002;53:467-505. doi: 10.1146/annurev.physchem.53.091301.150114. Epub 2001 Oct 4. Annu Rev Phys Chem. 2002. PMID: 11972016 Review.
Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects.
Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Garcia-Viloca M, et al. J Comput Chem. 2003 Jan 30;24(2):177-90. doi: 10.1002/jcc.10154. J Comput Chem. 2003. PMID: 12497598
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP.
Thompson JD, Cramer CJ, Truhlar DG. Thompson JD, et al. J Comput Chem. 2003 Aug;24(11):1291-304. doi: 10.1002/jcc.10244. J Comput Chem. 2003. PMID: 12827670
How enzymes work: analysis by modern rate theory and computer simulations.
Garcia-Viloca M, Gao J, Karplus M, Truhlar DG. Garcia-Viloca M, et al. Science. 2004 Jan 9;303(5655):186-95. doi: 10.1126/science.1088172. Science. 2004. PMID: 14716003 Review.
Introductory lecture: nonadiabatic effects in chemical dynamics.
Jasper AW, Zhu C, Nangia S, Truhlar DG. Jasper AW, et al. Faraday Discuss. 2004;127:1-22. doi: 10.1039/b405601a. Faraday Discuss. 2004. PMID: 15471336
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