Trends in Computational Nanomechanics

Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme.- Multiscale Molecular Dynamics and the Reverse Mapping Problem.- Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure.- Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids.- A Multiscale Methodology to Approach Nanoscale Thermal Transport.- Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals.- Silicon Nanowires: From Empirical to First Principles Modeling.- Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires.- Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods.- Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems.- Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes.- Potentials for van der Waals Interaction in Nano-Scale Computation.- Electrical Conduction in Carbon Nanotubes under Mechanical Deformations.- Multiscale Modeling of Carbon Nanotubes.- Quasicontinuum Simulations of Deformations of Carbon Nanotubes.- Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes.- Multiscale Modeling of Biological Protein Materials – Deformation and Failure.- Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance.- Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks.