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Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements

Nature nanotechnology, 2008-10, Vol.3 (10), p.626-631

2008

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Effect of Water Vapor on Electrical Properties of Individual Reduced Graphene Oxide Sheets

Journal of physical chemistry. C, 2008-12, Vol.112 (51), p.20264-20268

2008

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Mechanics of defects in carbon nanotubes : Atomistic and multiscale simulations

Physical review. B, Condensed matter and materials physics, 2005-03, Vol.71 (11), p.115403.1-115403.12, Article 115403

2005

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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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.4817-4827

2009

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Carbon nanotube fracture – differences between quantum mechanical mechanisms and those of empirical potentials

Chemical physics letters, 2003-11, Vol.382 (1), p.133-141

2003

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (23), p.10885-10907

2011

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Multiscale coupling schemes spanning the quantum mechanical, atomistic forcefield, and continuum regimes

Computer methods in applied mechanics and engineering, 2008-07, Vol.197 (41), p.3190-3202

2008

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Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.4479-4488

2009

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Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

Physical review. B, Condensed matter and materials physics, 2007-02, Vol.75 (7), Article 075412

2007

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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

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044105-044105

2015

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A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

The Journal of chemical physics, 2016-01, Vol.144 (3), p.034110-034110

2016

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The role of vacancy defects and holes in the fracture of carbon nanotubes

Chemical physics letters, 2004-06, Vol.390 (4), p.413-420

2004

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Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations

The Journal of chemical physics, 2006-08, Vol.125 (8), p.084305-084305-17

2006

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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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7327-7343

2013

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Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H

Science (American Association for the Advancement of Science), 2011-01, Vol.331 (6016), p.448-450

2011

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Nanoscale fracture mechanics

Annual review of physical chemistry, 2007-01, Vol.58 (1), p.185-209

2007

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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

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1589-1596

2012

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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

The Journal of chemical physics, 2002-03, Vol.116 (10), p.4142-4161

2002

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Transition states and minimum energy pathways for the collapse of carbon nanotubes

Physical review. B, Condensed matter and materials physics, 2006-02, Vol.73 (7), Article 075423

2006

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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

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014110-014110

2013

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Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction

Molecular physics, 2015-01, Vol.113 (2), p.160-175

2015

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Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (10), p.2053-2059

2009

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Thermal Rate Constants for the O(3P) + HBr and O(3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (48), p.12703-12710

2013

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H+H2 thermal reaction: a convergence of theory and experiment

Physical review letters, 2003-08, Vol.91 (6), p.063201-063201

2003

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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

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224313-224313

2005

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Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements

Effect of Water Vapor on Electrical Properties of Individual Reduced Graphene Oxide Sheets

Mechanics of defects in carbon nanotubes : Atomistic and multiscale simulations

Improved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions

Carbon nanotube fracture – differences between quantum mechanical mechanisms and those of empirical potentials

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Multiscale coupling schemes spanning the quantum mechanical, atomistic forcefield, and continuum regimes

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3

Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

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

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

The role of vacancy defects and holes in the fracture of carbon nanotubes

Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations

Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H

Nanoscale fracture mechanics

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials

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

Transition states and minimum energy pathways for the collapse of carbon nanotubes

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

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases

Thermal Rate Constants for the O(3P) + HBr and O(3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations

H+H2 thermal reaction: a convergence of theory and experiment

Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction

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