134 citations · 382 across the 6 of their papers we have counts for
10 papers
Quantum-mechanical exploration of the phase diagram of water
Aleks Reinhardt, Bingqing Cheng
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a…
Numerical calculation of free-energy barriers for entangled polymer nucleation
Xiaoliang Tang, Fucheng Tian, Tingyu Xu +2
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to…
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searchin…
Phase behaviour of empirical potentials of titanium dioxide
Aleks Reinhardt
In recent years, several relatively similar empirical models of titanium dioxide have been proposed as reparameterisations of the potential of Matsui and Akaogi, with the Buckingha…
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles
Robert L. Jack, Peter Wirnsberger, Aleks Reinhardt
When fluids of anisotropic molecules are placed in temperature gradients, the molecules may align themselves along the gradient: this is called thermo-orientation. We discuss the t…
Lattice models and Monte Carlo methods for simulating DNA origami self-assembly
Alexander Cumberworth, Aleks Reinhardt, Daan Frenkel
The optimal design of DNA origami systems that assemble rapidly and robustly is hampered by the lack of a model for self-assembly that is sufficiently detailed yet computationally…