Trends in Computational Nanomechanics

1. Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme
Gianpietro Moras, Rathin Choudhury, James R. Kermode, Gabor CsÁnyi, Michael C. Payne, Alessandro Vita

2. Multiscale Molecular Dynamics and the Reverse Mapping Problem
Bernd Ensing, Steven O. Nielsen

3. Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure
Michael GrÜnwald, Christoph Dellago

4. Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids
Simon P.A. Gill

5. A Multiscale Methodology to Approach Nanoscale Thermal Transport
Ishwar K. Puri, Sohrail Murad

6. Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals
Virginie Dupont, Frederic Sansoz

7. Silicon Nanowires: From Empirical to First Principles Modeling
Ricardo W. Nunes, JoÃo F. Justo

8. Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires
Harold S. Park, Patrick A. Klein

9. Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods
C.V. Ciobanu, C.Z. Wang, D.P. Mehta, K.M. Ho

10. Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems
Byeong-Woo Jeong, Susan B. Sinnott

11. Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes
Tienchong Chang

12. Potentials for van der Waals Interaction in Nano-Scale Computation
J. Xiao, W. Zhou, Y. Huang, J.M. Zuo, K.C. Hwang

13. Electrical Conduction in Carbon Nanotubes under Mechanical Deformations
A. Pantano

14. Multiscale Modeling of Carbon Nanotubes
Yuzhou Sun, K.M. Liew

15. Quasicontinuum Simulations of Deformations of Carbon Nanotubes
Seyoung Im, Sungjin Kwon, Jong Youn Park

16. Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes
Wei Quan Tian, Lei Vincent Liu, Ya Kun Chen, Yan Alexander Wang

17. Multiscale Modeling of Biological Protein Materials – Deformation and Failure
Sinan Keten, Jeremie Bertaud, Dipanjan Sen, Zhiping Xu, Theodor Ackbarow, Markus J. Buehler

18. Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance
Xi Chen, Qiang Cui

19. Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks
E.A. Sander, A.M. Stein, M.J. Swickrath, V.H. Barocas

Avainsanat: Chemistry, Theoretical and Computational Chemistry, Nanotechnology, Condensed Matter Physics, Numerical and Computational Physics, Computational Science and Engineering