We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water…

We study classical percolation models in Fock space as proxies for the quantum many-body localisation (MBL) transition. Percolation rules are defined…

By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the…

Frustrated magnetism plays a central role in the phenomenology of exotic quantum states. However, because the magnetic structures of frustrated syste…

The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly …

We report the synthesis and structural characterisation of three mixed-metal formate perovskite families [C(NH$_2$)$_3$]M$_{1-x}$Cu$_x$(HCOO)$_3$ (M …

In patchy particle systems where there is competition between the self-assembly of finite clusters and liquid-vapour phase separation, reentrant phas…

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuab…

A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational coolin…

The interaction between charged objects in an electrolyte solution is a fundamental question in soft matter physics. It is well-known that the electr…

Using a combination of Rietveld and RMC refinement of neutron total scattering data, we find that the 10 K structure of zinc(II) isonicotinate shows …

We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient …

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical p…

We report the mechanical properties of the `giant' negative compressibility material zinc(II) dicyanoaurate, as determined using a combination of sin…

The density matrix renormalization group method is used to investigate the spin-Peierls transition for Heisenberg spins coupled to quantized phonons.…

Functional materials design normally focuses on structurally-ordered systems because disorder is considered detrimental to many important physical pr…

Overparameterised deep neural networks (DNNs) are highly expressive and so can, in principle, generate almost any function that fits a training datas…

We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we fi…

We construct and solve a classical percolation model with a phase transition that we argue acts as a proxy for the quantum many-body localisation tra…

Molecular dynamics simulations and density functional theory calculations have been used to demonstrate the possibility of preserving high spin state…

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