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Items: 23

1.

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies.

Mielke SL, Truhlar DG.

J Chem Phys. 2016 Jan 21;144(3):034110. doi: 10.1063/1.4939869.

PMID:
26801023
3.

Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations.

de Oliveira-Filho AG, Ornellas FR, Peterson KA, Mielke SL.

J Phys Chem A. 2013 Dec 5;117(48):12703-10. doi: 10.1021/jp4090684. Epub 2013 Nov 21.

PMID:
24246055
4.

Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane.

Mielke SL, Chakraborty A, Truhlar DG.

J Phys Chem A. 2013 Aug 15;117(32):7327-43. doi: 10.1021/jp4011789. Epub 2013 Apr 30.

PMID:
23565728
6.

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.

J Chem Theory Comput. 2012 May 8;8(5):1589-96. doi: 10.1021/ct300098p. Epub 2012 Apr 5.

PMID:
26593652
7.

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.

J Chem Phys. 2011 Nov 14;135(18):184310. doi: 10.1063/1.3657440.

PMID:
22088068
8.

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.

Zheng J, Yu T, Papajak E, Alecu IM, Mielke SL, Truhlar DG.

Phys Chem Chem Phys. 2011 Jun 21;13(23):10885-907. doi: 10.1039/c0cp02644a. Epub 2011 May 11.

PMID:
21562655
9.

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.

Science. 2011 Jan 28;331(6016):448-50. doi: 10.1126/science.1199421.

10.
11.

Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.

Mielke SL, Schwenke DW, Schatz GC, Garrett BC, Peterson KA.

J Phys Chem A. 2009 Apr 23;113(16):4479-88. doi: 10.1021/jp8110887.

PMID:
19290604
12.

Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.

Anderson KE, Mielke SL, Siepmann JI, Truhlar DG.

J Phys Chem A. 2009 Mar 12;113(10):2053-9. doi: 10.1021/jp808711y.

PMID:
19173581
13.

Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements.

Peng B, Locascio M, Zapol P, Li S, Mielke SL, Schatz GC, Espinosa HD.

Nat Nanotechnol. 2008 Oct;3(10):626-31. doi: 10.1038/nnano.2008.211. Epub 2008 Aug 10.

PMID:
18839003
14.

Measurements of the phase shift on reflection for low-order infrared Fabry-Perot interferometer dielectric stack mirrors.

Mielke SL, Ryan RE, Hilgeman T, Lesyna L, Madonna RG, Van Nostrand WC.

Appl Opt. 1997 Nov 1;36(31):8139-44.

PMID:
18264347
15.

Nanoscale fracture mechanics.

Mielke SL, Belytschko T, Schatz GC.

Annu Rev Phys Chem. 2007;58:185-209. Review.

PMID:
17059367
16.

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

Ellingson BA, Lynch VA, Mielke SL, Truhlar DG.

J Chem Phys. 2006 Aug 28;125(8):084305.

PMID:
16965010
17.

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.

J Phys Chem A. 2005 Nov 10;109(44):10092-9. Erratum in: J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory. 2006 May 4;110(17):5965.

PMID:
16838929
19.
20.

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.

Phys Rev Lett. 2003 Aug 8;91(6):063201. Epub 2003 Aug 7.

PMID:
12935072
21.

Time response of a coupled atoms-cavity system.

Mielke SL, Foster GT, Gripp J, Orozco LA.

Opt Lett. 1997 Mar 1;22(5):325-7.

PMID:
18183190
22.

Anharmonicity of the vacuum Rabi peaks in a many-atom system.

Gripp J, Mielke SL, Orozco LA, Carmichael HJ.

Phys Rev A. 1996 Nov;54(5):R3746-R3749. No abstract available.

PMID:
9914028
23.

Cascaded optical cavities with two-level atoms: Steady state.

Gripp J, Mielke SL, Orozco LA.

Phys Rev A. 1995 Jun;51(6):4974-4981. No abstract available.

PMID:
9912191

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