Paul Tangney

activity

19982024

most citedTemperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes

138 citations · 625 across the 15 of their papers we have counts for

collaborators

Showing 2009Show all

2 papers · 1 filter

cond-mat.mtrl-sci2009★ 21 cited

Melting slope of MgO from molecular dynamics and density functional theory

Paul Tangney, Sandro Scandolo

We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temper…

cond-mat.mtrl-sci2009★ 31 cited

A polarizable interatomic force field for TiO $_{2}$ parameterized using density functional theory

X. J. Han, L. Bergqvist, P. H. Dederichs +4

We report a classical interatomic force field for TiO $_{2}$ , which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structu…

Melting slope of MgO from molecular dynamics and density functional theory

A polarizable interatomic force field for TiO2​ parameterized using density functional theory

A polarizable interatomic force field for TiO $_{2}$ parameterized using density functional theory