James D. Schall

Works (8)

Updated: July 5th, 2023 16:02

2005 journal article

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

MOLECULAR SIMULATION, 31(4), 283–288.

By: J. Schall*, C. Padgett* & D. Brenner*

author keywords: molecular dynamics simulation; molecular heat flow; continuum-atomistic thermostat; continuum
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Self-consistent tight binding model adapted for hydrocarbon systems

MOLECULAR SIMULATION, 31(8), 585–595.

By: D. Areshkin*, O. Shenderova*, J. Schall* & D. Brenner*

author keywords: fitting eigenvalue spectra; fitting electron densities; DF-TB
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Source: Web Of Science
Added: August 6, 2018

2004 journal article

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

JOURNAL OF PHYSICS-CONDENSED MATTER, 16(39), 6851–6866.

By: D. Areshkin n, O. Shenderova n, J. Schall n, S. Adiga n & D. Brenner n

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Source: Web Of Science
Added: August 6, 2018

2004 journal article

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

JOURNAL OF MATERIALS RESEARCH, 19(11), 3172–3180.

By: J. Schall n & D. Brenner n

Source: Web Of Science
Added: August 6, 2018

2003 journal article

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

MOLECULAR SIMULATION, 29(4), 269–286.

By: D. Areshkin n, O. Shenderova n, J. Schall n & D. Brenner n

author keywords: convergence acceleration scheme; Newton-Raphson algorithm; self-consistent orthogonal-basis-set electronic structure method; HOMO-LUMO gap
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Source: Web Of Science
Added: August 6, 2018

2002 journal article

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.

By: D. Brenner, O. Shenderova, D. Areshkin, J. Schall & S. Frankland

Source: NC State University Libraries
Added: August 6, 2018

2000 article

Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite

MOLECULAR SIMULATION, Vol. 25, pp. 73–79.

By: J. Schall n & D. Brenner n

author keywords: nanotube; nanotribology; nanomanipulation
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Source: Web Of Science
Added: August 6, 2018

1999 journal article

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

JOURNAL OF PHYSICAL CHEMISTRY B, 103(21), 4330–4337.

By: D. Srivastava *, D. Brenner*, J. Schall*, K. Ausman, M. Yu & R. Ruoff

Source: Web Of Science
Added: August 6, 2018

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