cached image

Steven L. Mielke, Ph.D. - Publications

Affiliations: 
Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
theoretical chemistry
Website:
http://comp.chem.umn.edu/truhlar/groupcur.htm

65 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Mielke SL, Truhlar DG. A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies. The Journal of Chemical Physics. 144: 034110. PMID 26801023 DOI: 10.1063/1.4939869  1
2015 Mielke SL, Truhlar DG. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane. The Journal of Chemical Physics. 142: 044105. PMID 25637967 DOI: 10.1063/1.4905526  1
2015 Mielke SL, Garrett BC, Fleming DG, Truhlar DG. Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H 2 reaction Molecular Physics. 113: 160-175. DOI: 10.1080/00268976.2014.951416  1
2013 de Oliveira-Filho AG, Ornellas FR, Peterson KA, Mielke SL. Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations. The Journal of Physical Chemistry. A. 117: 12703-10. PMID 24246055 DOI: 10.1021/jp4090684  1
2013 Mielke SL, Chakraborty A, Truhlar DG. Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane. The Journal of Physical Chemistry. A. 117: 7327-43. PMID 23565728 DOI: 10.1021/jp4011789  1
2013 Mielke SL, Dinpajooh M, Siepmann JI, Truhlar DG. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions. The Journal of Chemical Physics. 138: 014110. PMID 23298031 DOI: 10.1063/1.4772667  1
2012 Mielke SL, Truhlar DG. Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. Journal of Chemical Theory and Computation. 8: 1589-96. PMID 26593652 DOI: 10.1021/ct300098p  1
2012 Bakule P, Fleming DG, Sukhorukov O, Ishida K, Pratt F, Momose T, Torikai E, Mielke SL, Garrett BC, Peterson KA, Schatz GC, Truhlar DG. State-selected reaction of muonium with vibrationally excited H 2 Journal of Physical Chemistry Letters. 3: 2755-2760. DOI: 10.1021/jz3011496  1
2012 Mielke SL, Truhlar DG. Accelerating the convergence and reducing the variance of path integral calculations of quantum mechanical free energies by using local reference Potentials Journal of Chemical Theory and Computation. 8: 1589-1596. DOI: 10.1021/ct300098p  1
2012 Zheng J, Mielke SL, Clarkson KL, Truhlar DG. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Computer Physics Communications. 183: 1803-1812. DOI: 10.1016/j.cpc.2012.03.007  1
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. 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. The Journal of Chemical Physics. 135: 184310. PMID 22088068 DOI: 10.1063/1.3657440  1
2011 Zheng J, Yu T, Papajak E, Alecu IM, Mielke SL, Truhlar DG. Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation. Physical Chemistry Chemical Physics : Pccp. 13: 10885-907. PMID 21562655 DOI: 10.1039/c0cp02644a  1
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Kinetic isotope effects for the reactions of muonic helium and muonium with H2. Science (New York, N.Y.). 331: 448-50. PMID 21273484 DOI: 10.1126/science.1199421  1
2009 Mielke SL, Truhlar DG. Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions. The Journal of Physical Chemistry. A. 113: 4817-27. PMID 19290606 DOI: 10.1021/jp900834u  1
2009 Mielke SL, Schwenke DW, Schatz GC, Garrett BC, Peterson KA. Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3. The Journal of Physical Chemistry. A. 113: 4479-88. PMID 19290604 DOI: 10.1021/jp8110887  1
2009 Anderson KE, Mielke SL, Siepmann JI, Truhlar DG. Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases. The Journal of Physical Chemistry. A. 113: 2053-9. PMID 19173581 DOI: 10.1021/jp808711y  1
2008 Peng B, Locascio M, Zapol P, Li S, Mielke SL, Schatz GC, Espinosa HD. Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements. Nature Nanotechnology. 3: 626-31. PMID 18839003 DOI: 10.1038/nnano.2008.211  1
2008 Jung I, Dikin D, Park S, Cai W, Mielke SL, Ruoff RS. Effect of water vapor on electrical properties of individual reduced graphene oxide sheets Journal of Physical Chemistry C. 112: 20264-20268. DOI: 10.1021/jp807525d  1
2008 Khare R, Mielke SL, Paci JT, Schatz GC, Belytschko T. A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies Chemical Physics Letters. 460: 311-314. DOI: 10.1016/j.cplett.2008.05.041  1
2008 Khare R, Mielke SL, Schatz GC, Belytschko T. Multiscale coupling schemes spanning the quantum mechanical, atomistic forcefield, and continuum regimes Computer Methods in Applied Mechanics and Engineering. 197: 3190-3202. DOI: 10.1016/j.cma.2007.11.029  1
2007 Mielke SL, Belytschko T, Schatz GC. Nanoscale fracture mechanics. Annual Review of Physical Chemistry. 58: 185-209. PMID 17059367 DOI: 10.1146/annurev.physchem.58.032806.104502  1
2007 Khare R, Mielke SL, Paci JT, Zhang S, Ballarini R, Schatz GC, Belytschko T. Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.075412  1
2007 Mielke SL, Zhang S, Khare R, Ruoff RS, Belytschko T, Schatz GC. The effects of extensive pitting on the mechanical properties of carbon nanotubes Chemical Physics Letters. 446: 128-132. DOI: 10.1016/j.cplett.2007.08.033  1
2007 Khare R, Mielke SL, Paci JT, Zhang S, Schatz GC, Belytschko T. Two quantum mechanical/molecular mechanical coupling schemes appropriate for fracture mechanics studies Collection of Technical Papers - Aiaa/Asme/Asce/Ahs/Asc Structures, Structural Dynamics and Materials Conference. 6: 5580-5593.  1
2006 Ellingson BA, Lynch VA, Mielke SL, Truhlar DG. Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations. The Journal of Chemical Physics. 125: 084305. PMID 16965010 DOI: 10.1063/1.2219441  1
2006 Zhang S, Khare R, Belytschko T, Hsia KJ, Mielke SL, Schatz GC. Transition states and minimum energy pathways for the collapse of carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.075423  1
2005 Lynch VA, Mielke SL, Truhlar DG. High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations. The Journal of Physical Chemistry. A. 109: 10092-9. PMID 16838929 DOI: 10.1021/jp061275p  1
2005 Mielke SL, Schwenke DW, Peterson KA. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction. The Journal of Chemical Physics. 122: 224313. PMID 15974674 DOI: 10.1063/1.1917838  1
2005 Zhang S, Mielke SL, Khare R, Troya D, Ruoff RS, Schatz GC, Belytschko T. Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.115403  1
2004 Lynch VA, Mielke SL, Truhlar DG. Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations. The Journal of Chemical Physics. 121: 5148-62. PMID 15352807 DOI: 10.1063/1.1782511  1
2004 Mielke SL, Troya D, Zhang S, Li JL, Xiao S, Car R, Ruoff RS, Schatz GC, Belytschko T. The role of vacancy defects and holes in the fracture of carbon nanotubes Chemical Physics Letters. 390: 413-420. DOI: 10.1016/j.cplett.2004.04.054  1
2003 Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. H+H2 thermal reaction: a convergence of theory and experiment. Physical Review Letters. 91: 063201. PMID 12935072 DOI: 10.1103/PhysRevLett.91.063201  1
2003 Troya D, Mielke SL, Schatz GC. Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials Chemical Physics Letters. 382: 133-141. DOI: 10.1016/j.cplett.2003.10.068  1
2003 Mielke SL, Truhlar DG. A 'path-by-path' monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies Chemical Physics Letters. 378: 317-322. DOI: 10.1016/j.cplett.2003.07.007  1
2003 Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. H + H2 thermal reaction: A convergence of theory and experiment Physical Review Letters. 91: 063201/1-063201/4.  1
2002 Mielke SL, Garrett BC, Peterson KA. A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit Journal of Chemical Physics. 116: 4142-4161. DOI: 10.1063/1.1432319  1
2001 Mielke SL, Truhlar DG. Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies Journal of Chemical Physics. 115: 652-662. DOI: 10.1063/1.1378043  1
2001 Mielke SL, Truhlar DG. New Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies Journal of Chemical Physics. 114: 621-630. DOI: 10.1063/1.1290476  1
2001 Borisov YA, Arcia EE, Mielke SL, Garrett BC, Dunning TH. A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions Journal of Physical Chemistry A. 105: 7724-7736. DOI: 10.1021/jp011447c  1
2000 Alagia M, Balucani N, Cartechini L, Casavecchia P, Volpi GG, Aoiz FJ, Bañares L, Allison TC, Mielke SL, Truhlar DG. Dynamics of the Cl + H2/D2 reaction: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations Physical Chemistry Chemical Physics. 2: 599-612. DOI: 10.1039/a908829f  1
2000 Srinivasan J, Volobuev YL, Mielke SL, Truhlar DG. Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria Computer Physics Communications. 128: 446-464. DOI: 10.1016/S0010-4655(00)00052-7  1
2000 Mielke SL, Srinivasan J, Truhlar DG. Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method Journal of Chemical Physics. 112: 8758-8764.  1
2000 Chatfield DC, Mielke SL, Allison TC, Truhlar DG. Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum Journal of Chemical Physics. 112: 8387-8408.  1
1999 Mielke SL, Garrett BC, Peterson KA. The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data Journal of Chemical Physics. 111: 3806-3811.  1
1997 Topaler MS, Hack MD, Allison TC, Liu YP, Mielke SL, Schwenke DW, Truhlar DG. Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer Journal of Chemical Physics. 106: 8699-8709.  1
1997 Allison TC, Mielke SL, Schwenke DW, Truhlar DG. Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing Journal of the Chemical Society - Faraday Transactions. 93: 825-832.  1
1996 Allison TC, Mielke SL, Schwenke DW, Lynch GG, Gordon MS, Truhlar DG. Die photochemische Bildung des Chlorwasserstoffs - Dynamics of Cl + H2 ⇌ HCl + H on a new potential energy surface: The photosynthesis of hydrogen chloride revisited 100 years after Max Bodenstein Springer Series in Chemical Physics. 61: 111-124.  1
1996 Mielke SL, Allison TC, Truhlar DG, Schwenke DW. Quantum mechanical rate coefficients for the Cl + H2 reaction Journal of Physical Chemistry. 100: 13588-13593.  1
1996 Alagia M, Balucani N, Cartechini L, Casavecchia P, Van Kleef EH, Volpi GG, Aoiz FJ, Bañares L, Schwenke DW, Allison TC, Mielke SL, Truhlar DG. Dynamics of the simplest chlorine atom reaction: An experimental and theoretical study Science. 273: 1519-1522.  1
1995 Mielke SL, Tawa GJ, Truhlar DG, Schwenke DW. Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction Chemical Physics Letters. 234: 57-63. DOI: 10.1016/0009-2614(94)01515-W  1
1995 Mielke SL, Truhlar DG, Schwenke DW. Quantum photochemistry. The competition between electronically nonadiabatic reaction and electronic-to-vibrational, rotational, translational energy transfer in Br * collisions with H2 Journal of Physical Chemistry. 99: 16210-16216.  1
1994 Tawa GJ, Mielke SL, Truhlar DG, Schwenke DW. Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic-to-vibrational, rotational energy transfer and application to the quenching of the 3p state of sodium by hydrogen molecules The Journal of Chemical Physics. 100: 5751-5777.  1
1994 Mielke SL, Truhlar DG, Schwenke DW. Comparison of theoretical and experimental differential cross sections for the H + D2 reaction Journal of Physical Chemistry. 98: 1053-1057.  1
1994 Mielke SL, Lynch GC, Truhlar DG, Schwenke DW. Ab Initio chemical kinetics: Converged quantal reaction rate constants for the D + H2 system Journal of Physical Chemistry. 98: 8000-8008.  1
1994 Mielke SL, Lynch GC, Truhlar DG, Schwenke DW. A more accurate potential energy surface and quantum mechanical cross section calculations for the F + H2 reaction. Chem. Phys. Letters 213 (1993) 10 Chemical Physics Letters. 217: 173-174.  1
1993 Mielke SL, Lynch GC, Truhlar DG, Schwenke DW. A separable rotation approximation for the calculation of chemical reaction rates Chemical Physics Letters. 216: 441-446. DOI: 10.1016/0009-2614(93)90124-J  1
1993 Mielke SL, Lynch GC, Truhlar DG, Schwenke DW. A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction Chemical Physics Letters. 213: 10-16. DOI: 10.1016/0009-2614(93)85411-G  1
1993 Schwenke DW, Mielke SL, Tawa GJ, Friedman RS, Halvick P, Truhlar DG. Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection Chemical Physics Letters. 203: 565-572. DOI: 10.1016/0009-2614(93)85311-B  1
1993 Mielke SL, Tawa GJ, Truhlar DG, Schwenke DW. Energy transfer through exciplex funnel states Journal of the American Chemical Society. 115: 6436-6437.  1
1992 Mielke SL, Friedman RS, Truhlar DG, Schwenke DW. High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H Chemical Physics Letters. 188: 359-367. DOI: 10.1016/0009-2614(92)90037-N  1
1992 Keogh WJ, Boothroyd AI, Martin PG, Mielke SL, Truhlar DG, Schwenke DW. Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface Chemical Physics Letters. 195: 144-152. DOI: 10.1016/0009-2614(92)86126-3  1
1991 Schwenke DW, Mielke SL, Truhlar DG. Variational reactive scattering calculations: computational optimization strategies Theoretica Chimica Acta. 79: 241-269. DOI: 10.1007/BF01113695  1
1991 Mielke SL, Truhlar DG, Schwenke DW. Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions Journal of Chemical Physics. 95: 5930-5939.  1
1984 Green MM, Mielke SL, Mukhopadhyay T. Interconversion between the cation radicals of toluene and cycloheptatriene: An evaluation of the difference between the gas phase and solution Journal of Organic Chemistry. 49: 1276-1278.  1
1983 Green MM, Mielke SL, Harisiades P. FAILURE TO OBSERVE THE REARRANGEMENT BETWEEN ALKYL BENZENE AND ISOMERIC CYCLOHEPTATRIENE CATION RADICALS IN SOLUTION Annual Conference On Mass Spectrometry and Allied Topics. 663.  1
Show low-probability matches.