Publications by authors named "SL Mielke"

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A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies.
Steven L Mielke, Donald G Truhlar

J Chem Phys· January 2016

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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.
Steven L Mielke, Donald G Truhlar

J Chem Phys· January 2015

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Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations.
Antonio G S de Oliveira-Filho, Fernando R Ornellas, Kirk A Peterson, Steven L Mielke

J Phys Chem A· December 2013

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Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane.
Steven L Mielke, Arindam Chakraborty, Donald G Truhlar

J Phys Chem A· August 2013

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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.
Steven L Mielke, Mohammadhasan Dinpajooh, J Ilja Siepmann, Donald G Truhlar

J Chem Phys· January 2013

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Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials.
Steven L Mielke, Donald G Truhlar

J Chem Theory Comput· May 2012

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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.
Donald G Fleming, Donald J Arseneau, Oleksandr Sukhorukov, Jess H Brewer, Steven L Mielke

J Chem Phys· November 2011

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.
Jingjing Zheng, Tao Yu, Ewa Papajak, I M Alecu, Steven L Mielke

Phys Chem Chem Phys· June 2011

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Kinetic isotope effects for the reactions of muonic helium and muonium with H2.
Donald G Fleming, Donald J Arseneau, Oleksandr Sukhorukov, Jess H Brewer, Steven L Mielke

Science· January 2011

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Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.
Steven L Mielke, David W Schwenke, George C Schatz, Bruce C Garrett, Kirk A Peterson

J Phys Chem A· April 2009

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Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions.
Steven L Mielke, Donald G Truhlar

J Phys Chem A· April 2009

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Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.
Kelly E Anderson, Steven L Mielke, J Ilja Siepmann, Donald G Truhlar

J Phys Chem A· March 2009

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Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements.
Bei Peng, Mark Locascio, Peter Zapol, Shuyou Li, Steven L Mielke

Nat Nanotechnol· October 2008

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Nanoscale fracture mechanics.
Steven L Mielke, Ted Belytschko, George C Schatz

Annu Rev Phys Chem· August 2007

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Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.
Benjamin A Ellingson, Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar

J Chem Phys· August 2006

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High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar

J Phys Chem A· November 2005

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Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.
Steven L Mielke, David W Schwenke, Kirk A Peterson

J Chem Phys· June 2005

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Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations.
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar

J Chem Phys· September 2004

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H+H2 thermal reaction: a convergence of theory and experiment.
Steven L Mielke, Kirk A Peterson, David W Schwenke, Bruce C Garrett, Donald G Truhlar

Phys Rev Lett· August 2003

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Measurements of the phase shift on reflection for low-order infrared Fabry-Perot interferometer dielectric stack mirrors.
S L Mielke, R E Ryan, T Hilgeman, L Lesyna, R G Madonna

Appl Opt· November 1997

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Time response of a coupled atoms-cavity system.
S L Mielke, G T Foster, J Gripp, L A Orozco

Opt Lett· March 1997

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Anharmonicity of the vacuum Rabi peaks in a many-atom system.
J Gripp, SL Mielke, LA Orozco, HJ Carmichael

Phys Rev A· November 1996

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Cascaded optical cavities with two-level atoms: Steady state.
J Gripp, SL Mielke, LA Orozco

Phys Rev A· June 1995

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