Truhlar DG - Search Results

1

Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion.

Xing L, Wang Z, Truhlar DG. Xing L, et al. Among authors: truhlar dg. J Am Chem Soc. 2019 Nov 20;141(46):18531-18543. doi: 10.1021/jacs.9b09194. Epub 2019 Nov 7. J Am Chem Soc. 2019. PMID: 31637914

2

Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase.

Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Garcia-Viloca M, et al. Among authors: truhlar dg. J Am Chem Soc. 2002 Jun 26;124(25):7268-9. doi: 10.1021/ja026383d. J Am Chem Soc. 2002. PMID: 12071725

3

Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change.

Lin H, Zhao Y, Ellingson BA, Pu J, Truhlar DG. Lin H, et al. Among authors: truhlar dg. J Am Chem Soc. 2005 Mar 9;127(9):2830-1. doi: 10.1021/ja0434026. J Am Chem Soc. 2005. PMID: 15740100

4

Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperatures.

Ellingson BA, Truhlar DG. Ellingson BA, et al. Among authors: truhlar dg. J Am Chem Soc. 2007 Oct 24;129(42):12765-71. doi: 10.1021/ja072538b. Epub 2007 Oct 2. J Am Chem Soc. 2007. PMID: 17910447

5

Structures, rugged energetic landscapes, and nanothermodynamics of Al(n) (2 <or= n <or= 65) particles.

Li ZH, Jasper AW, Truhlar DG. Li ZH, et al. Among authors: truhlar dg. J Am Chem Soc. 2007 Dec 5;129(48):14899-910. doi: 10.1021/ja073129i. Epub 2007 Nov 10. J Am Chem Soc. 2007. PMID: 17994736

6

Phase space prediction of product branching ratios: canonical competitive nonstatistical model.

Zheng J, Papajak E, Truhlar DG. Zheng J, et al. Among authors: truhlar dg. J Am Chem Soc. 2009 Nov 4;131(43):15754-60. doi: 10.1021/ja904405v. J Am Chem Soc. 2009. PMID: 19810722

7

Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters.

Kim Y, Mohrig JR, Truhlar DG. Kim Y, et al. Among authors: truhlar dg. J Am Chem Soc. 2010 Aug 18;132(32):11071-82. doi: 10.1021/ja101104q. J Am Chem Soc. 2010. PMID: 20698673

8

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity.

Xu X, Papajak E, Zheng J, Truhlar DG. Xu X, et al. Among authors: truhlar dg. Phys Chem Chem Phys. 2012 Mar 28;14(12):4204-16. doi: 10.1039/c2cp23692c. Epub 2012 Feb 21. Phys Chem Chem Phys. 2012. PMID: 22354148

9

Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity.

Xu X, Yu T, Papajak E, Truhlar DG. Xu X, et al. Among authors: truhlar dg. J Phys Chem A. 2012 Nov 1;116(43):10480-7. doi: 10.1021/jp307504p. Epub 2012 Oct 18. J Phys Chem A. 2012. PMID: 23020791

10

Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

Alecu IM, Zheng J, Papajak E, Yu T, Truhlar DG. Alecu IM, et al. Among authors: truhlar dg. J Phys Chem A. 2012 Dec 20;116(50):12206-13. doi: 10.1021/jp308460y. Epub 2012 Dec 7. J Phys Chem A. 2012. PMID: 23151032

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