Publications

Showing results for "Molecular Simulation" 1-18 of 18

The publications on this page are generated nightly from the NCSU Library's Scholarly Publications Repository. This repository is by no means a fully comprehensive listing of publications. Publications can be added to the repository manually by visiting the Publications Repository Submission Form.

Title Journal Year
Progress in molecular modelling of DNA materials Molecular Simulation, 40(10-11), 777-783. Li, N. K., Kim, H. S., Nash, J. A., Lim, M., & Yingling, Y. G. 2014
Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper-aluminum asperity contacts Modelling and Simulation in Materials Science and Engineering, 17(1). Irving, D. L., Padgett, C. W., & Brenner, D. W. 2009
Molecular simulation of the influence of interface faceting on the shock sensitivity of a model plastic bonded explosive Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 112(47), 14898-14904. Shi, Y. F., & Brenner, D. W. 2008
A mimetic porous carbon model by quench molecular dynamics simulation Journal of Chemical Physics, 128(23). Shi, Y. F. 2008
Thermal conductivity of diamond nanorods: Molecular simulation and scaling relations Nano Letters, 6(8), 1827-1831. Padgett, C. W., Shenderova, O., & Brenner, D. W. 2006
Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations Molecular Simulation, 31(4), 283-288. Schall, J. D., Padgett, C. W., & Brenner, D. W. 2005
Self-consistent tight binding model adapted for hydrocarbon systems Molecular Simulation, 31(8), 585-595. Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. 2005
A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations Molecular Simulation, 31(11), 749-757. Padgett, C. W., & Brenner, D. W. 2005
Bonding and stability of hybrid diamond/nanotube structures Molecular Simulation, 29(4), 259-268. Shenderova, O. A., Areshkin, D., & Brenner, D. W. 2003
Convergence acceleration scheme for self-consistent orthogonal- basis-set electronic structure methods Molecular Simulation, 29(4), 269-286. Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. 2003
The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation Composites Science and Technology, 63(11), 1655-1661. Frankland, S. J. V., Harik, V. M., Odegard, G. M., Brenner, D. W., & Gates, T. S. 2003
Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 106(12), 3046-3048. Frankland, S. J. V., Caglar, A., Brenner, D. W., & Griebel, M. 2002
Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation Chemical Physics Letters, 334(1-3), 18-23. Frankland, S. J. V., & Brenner, D. W. 2001
First principles prediction of gas-phase composition and substrate temperature for diamond film growth Molecular Simulation, 25(1-2), 41-51. Li, Y. X., Brenner, D. W., Dong, X. L., & Sun, C. C. 2000
Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite Molecular Simulation, 25(1-2), 73-79. Schall, J. D., & Brenner, D. W. 2000
Nanoindentation as a probe of nanoscale residual stresses: Atomistic simulation results Molecular Simulation, 25(1/2), 81. Shenderova, O., Mewkill, J., & Brenner, D. W. 2000
Novel simulation tools for materials engineering education Molecular Simulation, 25(1-2), 121-130. Tragler, A., Srinivasan, L., Shenderova, O., McClauren, M., & Brenner, D. W. 2000
Properties of polycrystalline diamond: Multiscale modeling approach Molecular Simulation, 24(1-3), 197-207. Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., Yang, L. H., & Nazarov, A. 2000

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