14 citations · 14 across the 1 of their papers we have counts for
2 papers
physics.comp-ph2020★ 14 cited
Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modelling density: Application to linear and light branched alkanes
Pavao Santak, Gareth Conduit
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations…
physics.comp-ph2019
Predicting physical properties of alkanes with neural networks
Pavao Santak, Gareth Conduit
We train artificial neural networks to predict the physical properties of linear, single branched, and double branched alkanes. These neural networks can be trained from fragmented…