Steven L. Mielke
Steven L. Mielke
University of Minnesota, Department of Chemistry
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Cited by
Cited by
Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements
B Peng, M Locascio, P Zapol, S Li, SL Mielke, GC Schatz, HD Espinosa
Nature nanotechnology 3 (10), 626-631, 2008
The role of vacancy defects and holes in the fracture of carbon nanotubes
SL Mielke, D Troya, S Zhang, JL Li, S Xiao, R Car, RS Ruoff, GC Schatz, ...
Chemical Physics Letters 390 (4), 413-420, 2004
Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets
R Khare, SL Mielke, JT Paci, S Zhang, R Ballarini, GC Schatz, ...
Physical Review B 75 (7), 075412, 2007
Effect of water vapor on electrical properties of individual reduced graphene oxide sheets
I Jung, D Dikin, S Park, W Cai, SL Mielke, RS Ruoff
The Journal of Physical Chemistry C 112 (51), 20264-20268, 2008
Mechanics of defects in carbon nanotubes: atomistic and multiscale simulations
S Zhang, SL Mielke, R Khare, D Troya, RS Ruoff, GC Schatz, T Belytschko
Physical Review B 71 (11), 115403, 2005
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
J Zheng, T Yu, E Papajak, IM Alecu, SL Mielke, DG Truhlar
Physical Chemistry Chemical Physics 13 (23), 10885-10907, 2011
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
SL Mielke, BC Garrett, KA Peterson
The Journal of chemical physics 116 (10), 4142-4161, 2002
H+ H 2 thermal reaction: A convergence of theory and experiment
SL Mielke, KA Peterson, DW Schwenke, BC Garrett, DG Truhlar, ...
Physical review letters 91 (6), 063201, 2003
Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations
BA Ellingson, VA Lynch, SL Mielke, DG Truhlar
The Journal of chemical physics 125 (8), 084305, 2006
Carbon nanotube fracture–differences between quantum mechanical mechanisms and those of empirical potentials
D Troya, SL Mielke, GC Schatz
Chemical Physics Letters 382 (1), 133-141, 2003
Ab initio chemical kinetics: Converged quantal reaction rate constants for the D+ H2 system
SL Mielke, GC Lynch, DG Truhlar, DW Schwenke
The Journal of Physical Chemistry 98 (33), 8000-8008, 1994
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
J Zheng, SL Mielke, KL Clarkson, DG Truhlar
Computer Physics Communications 183 (8), 1803-1812, 2012
Dynamics of the simplest chlorine atom reaction: An experimental and theoretical study
M Alagia, N Balucani, L Cartechini, P Casavecchia, EH Van Kleef, ...
Science 273, 1519, 1996
Kinetic isotope effects for the reactions of muonic helium and muonium with H2
DG Fleming, DJ Arseneau, O Sukhorukov, JH Brewer, SL Mielke, ...
Science 331 (6016), 448-450, 2011
Transition states and minimum energy pathways for the collapse of carbon nanotubes
S Zhang, R Khare, T Belytschko, KJ Hsia, SL Mielke, GC Schatz
Physical Review B 73 (7), 075423, 2006
A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H 2 reaction
SL Mielke, GC Lynch, DG Truhlar, DW Schwenke
Chemical physics letters 213 (1), 10-16, 1993
Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer
MS Topaler, MD Hack, TC Allison, YP Liu, SL Mielke, DW Schwenke, ...
The Journal of chemical physics 106 (21), 8699-8709, 1997
Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of …
GJ Tawa, SL Mielke, DG Truhlar, DW Schwenke
The Journal of chemical physics 100, 5751, 1994
Quantum mechanical rate coefficients for the Cl+ H2 reaction
SL Mielke, TC Allison, DG Truhlar, DW Schwenke
The Journal of Physical Chemistry 100 (32), 13588-13593, 1996
Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction
SL Mielke, GJ Tawa, DG Truhlar, DW Schwenke
Chemical physics letters 234 (1), 57-63, 1995
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