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Theoretical prediction of the heats of formation of C2H5O* radicals derived from ethanol and of the kinetics of beta-C-C scission in the ethoxy radical.

Matus MH, Nguyen MT, Dixon DA. Matus MH, et al. J Phys Chem A. 2007 Jan 11;111(1):113-26. doi: 10.1021/jp064086f. J Phys Chem A. 2007. PMID: 17201394

Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals.

Lau KC, Ng CY. Lau KC, et al. J Chem Phys. 2006 Jan 28;124(4):044323. doi: 10.1063/1.2148950. J Chem Phys. 2006. PMID: 16460178

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.

Carl SA, Nguyen HM, Elsamra RM, Nguyen MT, Peeters J. Carl SA, et al. J Chem Phys. 2005 Mar 15;122(11):114307. doi: 10.1063/1.1861887. J Chem Phys. 2005. PMID: 15836215

Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide.

da Silva G, Bozzelli JW. da Silva G, et al. J Phys Chem A. 2007 Nov 29;111(47):12026-36. doi: 10.1021/jp075144f. Epub 2007 Nov 6. J Phys Chem A. 2007. PMID: 17983209

Heats of formation and singlet-triplet separations of hydroxymethylene and 1-hydroxyethylidene.

Matus MH, Nguyen MT, Dixon DA. Matus MH, et al. J Phys Chem A. 2006 Jul 20;110(28):8864-71. doi: 10.1021/jp0568069. J Phys Chem A. 2006. PMID: 16836450

Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies.

Sivaramakrishnan R, Su MC, Michael JV, Klippenstein SJ, Harding LB, Ruscic B. Sivaramakrishnan R, et al. J Phys Chem A. 2010 Sep 9;114(35):9425-39. doi: 10.1021/jp104759d. J Phys Chem A. 2010. PMID: 20715882

Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.

Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA. Matus MH, et al. J Phys Chem A. 2007 May 24;111(20):4411-21. doi: 10.1021/jp070931y. Epub 2007 Apr 20. J Phys Chem A. 2007. PMID: 17444621

Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals.

da Silva G, Kim CH, Bozzelli JW. da Silva G, et al. J Phys Chem A. 2006 Jun 29;110(25):7925-34. doi: 10.1021/jp0602878. J Phys Chem A. 2006. PMID: 16789782

Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations.

Grant DJ, Dixon DA, Francisco JS, Feller D, Peterson KA. Grant DJ, et al. J Phys Chem A. 2009 Oct 22;113(42):11343-53. doi: 10.1021/jp905847e. J Phys Chem A. 2009. PMID: 19780577

Accurate heats of formation of the "Arduengo-type" carbene and various adducts including H2 from ab initio molecular orbital theory.

Dixon DA, Arduengo AJ 3rd. Dixon DA, et al. J Phys Chem A. 2006 Feb 9;110(5):1968-74. doi: 10.1021/jp055527i. J Phys Chem A. 2006. PMID: 16451031

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