Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements von Espinosa, Horacio D, Peng, Bei, Locascio, Mark, Zapol, Peter, Li, Shuyou, Mielke, Steven L, Schatz, George C

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Effect of Water Vapor on Electrical Properties of Individual Reduced Graphene Oxide Sheets von Jung, Inhwa, Dikin, Dmitriy, Park, Sungjin, Cai, Weiwei, Mielke, Steven L, Ruoff, Rodney S

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Mechanics of defects in carbon nanotubes : Atomistic and multiscale simulations von SULIN ZHANG, MIELKE, Steven L, KHARE, Roopam, TROYA, Diego, RUOFF, Rodney S, SCHATZ, George C, BELYTSCHKO, Ted

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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 von Mielke, Steven L, Truhlar, Donald G

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Carbon nanotube fracture – differences between quantum mechanical mechanisms and those of empirical potentials von Troya, Diego, Mielke, Steven L., Schatz, George C.

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation von JINGJING ZHENG, TAO YU, PAPAJAK, Ewa, ALECU, I. M, MIELKE, Steven L, TRUHLAR, Donald G

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Multiscale coupling schemes spanning the quantum mechanical, atomistic forcefield, and continuum regimes von Khare, Roopam, Mielke, Steven L., Schatz, George C., Belytschko, Ted

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Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3 von Mielke, Steven L, Schwenke, David W, Schatz, George C, Garrett, Bruce C, Peterson, Kirk A

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Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets von Khare, Roopam, Mielke, Steven L., Paci, Jeffrey T., Zhang, Sulin, Ballarini, Roberto, Schatz, George C., Belytschko, Ted

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Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropie... von Mielke, Steven L, Truhlar, Donald G

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

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The role of vacancy defects and holes in the fracture of carbon nanotubes von Mielke, Steven L., Troya, Diego, Zhang, Sulin, Li, Je-Luen, Xiao, Shaoping, Car, Roberto, Ruoff, Rodney S., Schatz, George C., Belytschko, Ted

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

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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 von Mielke, Steven L, Chakraborty, Arindam, Truhlar, Donald G

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Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H von Fleming, Donald G, Arseneau, Donald J, Sukhorukov, Oleksandr, Brewer, Jess H, Mielke, Steven L, Schatz, George C, Garrett, Bruce C, Peterson, Kirk A, Truhlar, Donald G

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

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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 von Mielke, Steven L, Truhlar, Donald G

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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 von Mielke, Steven L., Garrett, Bruce C., Peterson, Kirk A.

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Transition states and minimum energy pathways for the collapse of carbon nanotubes von Zhang, Sulin, Khare, Roopam, Belytschko, Ted, Hsia, K. Jimmy, Mielke, Steven L., Schatz, George C.

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

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