276 citations · 1.3k across the 29 of their papers we have counts for
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physics.bio-ph2011★ 121 cited
Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals
Ramin M. Abolfath, A. C. T. van Duin, Thomas Brabec
We employ a large scale molecular simulation based on bond-order ReaxFF to simulate the chemical reaction and study the damage to a large fragment of DNA-molecule in the solution b…
cond-mat.mtrl-sci2011★ 71 cited
Reactive force field for lithium-aluminum silicates with applications to eucryptite phases
Badri Narayanan, Adri C. T. van Duin, Branden B. Kappes +2
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk…