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 | 1298 | 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 | 476 | 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 | 409 | 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 | 394 | 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 | 358 | 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 | 258 | 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 | 183 | 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 | 161 | 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 | 156 | 2006 |
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 | 148 | 2012 |
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 | 135 | 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 | 124 | 1994 |
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 | 122 | 1996 |
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 | 108 | 1993 |
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 | 107 | 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 | 104 | 2006 |
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 | 91 | 1994 |
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 | 87 | 1997 |
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 | 84 | 1996 |
Nanoscale fracture mechanics SL Mielke, T Belytschko, GC Schatz Annu. Rev. Phys. Chem. 58, 185-209, 2007 | 62 | 2007 |