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Kinetic isotope effects for the reactions of muonic helium and muonium with H2.Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements.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.Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations.Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for MethaneState-Selected Reaction of Muonium with Vibrationally Excited H2MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicityAccelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference PotentialsKinetics 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 isoPractical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximationImproved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions†Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases†Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximationsHigh-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn ApproximationsAccurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculationsA ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energiesDisplaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energiesA 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 energiesParallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibriaDynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculationsVariational reactive scattering calculations: computational optimization strategiesFunctional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†Benchmark calculations of the complete configuration-interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Steven L Mielke
@ast
Steven L Mielke
@en
Steven L Mielke
@es
Steven L Mielke
@nl
type
label
Steven L Mielke
@ast
Steven L Mielke
@en
Steven L Mielke
@es
Steven L Mielke
@nl
prefLabel
Steven L Mielke
@ast
Steven L Mielke
@en
Steven L Mielke
@es
Steven L Mielke
@nl
P106
P1153
7003781690
P31
P496
0000-0002-1938-7503