Reactive force fields provide an affordable model for simulating chemical reactions at a
fraction of the cost of quantum mechanical approaches. However, classically accounting for …

We review different models for introducing electric polarization in force fields, with special
focus on methods where polarization is modelled at the atomic charge level. While electric …

Atomic description of electrochemical systems requires reactive interaction potential to
explicitly describe the chemistry between atoms and molecules and the evolving charge …

We present a new software package called M-Chem that is designed from scratch in C++
and parallelised on shared-memory multi-core architectures to facilitate efficient molecular …

Extended Lagrangian molecular dynamics (XLMD) is a general method for performing
molecular dynamics simulations using quantum and classical many-body potentials …

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework
for reducing the computational cost of a class of molecular dynamics simulations with …