James D. Schall

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations

Molecular Simulation, 31(4), 283–288.

Self-consistent tight binding model adapted for hydrocarbon systems

Molecular Simulation, 31(8), 585–595.

A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation

Journal of Physics. Condensed Matter, 16(39), 6851–6866.

Atomistic simulation of the influence of pre-existing stress on the interpretation of nanoindentation data

Journal of Materials Research, 19(11), 3172–3180.

Convergence acceleration scheme for self-consistent orthogonal- basis-set electronic structure methods

Molecular Simulation, 29(4), 269–286.

Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies

Computer Modeling in Engineering & Sciences : CMES, 3(5), 643–673.

Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite

Molecular Simulation, 25(1-2), 73–79.

Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: Kinky chemistry

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 103(21), 4330–4337.