Truhlar DG - Search Results

1

Kinetic isotope effects for the reactions of muonic helium and muonium with H2.

Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Fleming DG, et al. Among authors: truhlar dg. Science. 2011 Jan 28;331(6016):448-50. doi: 10.1126/science.1199421. Science. 2011. PMID: 21273484

2

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass.

Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. Fleming DG, et al. Among authors: truhlar dg. J Chem Phys. 2011 Nov 14;135(18):184310. doi: 10.1063/1.3657440. J Chem Phys. 2011. PMID: 22088068

3

Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium.

Gao LG, Fleming DG, Truhlar DG, Xu X. Gao LG, et al. Among authors: truhlar dg. J Phys Chem Lett. 2021 May 6;12(17):4154-4159. doi: 10.1021/acs.jpclett.1c01229. Epub 2021 Apr 23. J Phys Chem Lett. 2021. PMID: 33890795

4

Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2).

Garrett BC, Truhlar DG. Garrett BC, et al. Among authors: truhlar dg. Proc Natl Acad Sci U S A. 1979 Oct;76(10):4755-9. doi: 10.1073/pnas.76.10.4755. Proc Natl Acad Sci U S A. 1979. PMID: 16578754 Free PMC article.

5

Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions.

Mielke SL, Truhlar DG. Mielke SL, et al. Among authors: truhlar dg. J Phys Chem A. 2009 Apr 23;113(16):4817-27. doi: 10.1021/jp900834u. J Phys Chem A. 2009. PMID: 19290606

6

Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.

Ellingson BA, Lynch VA, Mielke SL, Truhlar DG. Ellingson BA, et al. Among authors: truhlar dg. J Chem Phys. 2006 Aug 28;125(8):084305. doi: 10.1063/1.2219441. J Chem Phys. 2006. PMID: 16965010

7

H+H2 thermal reaction: a convergence of theory and experiment.

Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. Mielke SL, et al. Among authors: truhlar dg. Phys Rev Lett. 2003 Aug 8;91(6):063201. doi: 10.1103/PhysRevLett.91.063201. Epub 2003 Aug 7. Phys Rev Lett. 2003. PMID: 12935072

8

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations.

Lynch VA, Mielke SL, Truhlar DG. Lynch VA, et al. Among authors: truhlar dg. J Chem Phys. 2004 Sep 15;121(11):5148-62. doi: 10.1063/1.1782511. J Chem Phys. 2004. PMID: 15352807

9

High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.

Lynch VA, Mielke SL, Truhlar DG. Lynch VA, et al. Among authors: truhlar dg. J Phys Chem A. 2005 Nov 10;109(44):10092-9. doi: 10.1021/jp051742n. J Phys Chem A. 2005. PMID: 16838929

10

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials.

Mielke SL, Truhlar DG. Mielke SL, et al. Among authors: truhlar dg. J Chem Theory Comput. 2012 May 8;8(5):1589-96. doi: 10.1021/ct300098p. Epub 2012 Apr 5. J Chem Theory Comput. 2012. PMID: 26593652

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