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Sep 30, 2011
Statistical Mechanics
Chemical Physics

Free energy landscapes for homogeneous nucleation of ice for a monato…

We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water…
Dec 15, 2018
Disordered Systems and Neural Networks
Statistical Mechanics

Percolation in Fock space as a proxy for many-body localisation

We study classical percolation models in Fock space as proxies for the quantum many-body localisation (MBL) transition. Percolation rules are defined…
Dec 11, 2015
Materials Science
Other Condensed Matter

Emergence of long-range order in BaTiO3 from local symmetry-breaking …

By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the…
Jun 06, 2011
Materials Science
Strongly Correlated Electrons

Empirical Magnetic Structure of Frustrated Spin Systems

Frustrated magnetism plays a central role in the phenomenology of exotic quantum states. However, because the magnetic structures of frustrated syste…
Dec 05, 2017
Materials Science

Recipes for improper ferroelectricity in hybrid perovskites

The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly …
Sep 04, 2017
Materials Science

Compositional nanodomain formation in hybrid formate perovskites

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 …
Oct 22, 2010
Soft Condensed Matter

Reentrant phase behaviour for systems with competition between phase …

In patchy particle systems where there is competition between the self-assembly of finite clusters and liquid-vapour phase separation, reentrant phas…
Dec 10, 2009
Materials Science

Structure determination of disordered materials from diffraction data

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuab…
Nov 24, 2015
Chemical Physics

Simulating rotationally inelastic collisions using a Direct Simulatio…

A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational coolin…
Jun 07, 2017
Soft Condensed Matter
Statistical Mechanics
Chemical Physics

Scaling analysis of the screening length in concentrated electrolytes

The interaction between charged objects in an electrolyte solution is a fundamental question in soft matter physics. It is well-known that the electr…
Dec 24, 2011
Materials Science

Static disorder and local structure in zinc(II) isonicotinate, a qu…

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 …
Jun 03, 2012
Materials Science

Charge-ice dynamics in the negative thermal expansion material Cd(C…

We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient …
Jul 25, 2016
Materials Science

DNA-stabilized Ag-Au bimetallic clusters: The effects of alloying and…

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical p…
Feb 17, 2017
Materials Science

Large elastic recovery of zinc dicyanoaurate

We report the mechanical properties of the `giant' negative compressibility material zinc(II) dicyanoaurate, as determined using a combination of sin…
Jul 22, 2010
Strongly Correlated Electrons

Quantized Lattice Dynamic Effects on the Spin-Peierls Transition

The density matrix renormalization group method is used to investigate the spin-Peierls transition for Heisenberg spins coupled to quantized phonons.…
Aug 24, 2015
Materials Science

Design of crystal-like aperiodic solids with selective disorder--phon…

Functional materials design normally focuses on structurally-ordered systems because disorder is considered detrimental to many important physical pr…
Jun 26, 2020
Machine Learning

Is SGD a Bayesian sampler? Well, almost

Overparameterised deep neural networks (DNNs) are highly expressive and so can, in principle, generate almost any function that fits a training datas…
Feb 23, 2017
Materials Science

Negative thermal expansion and metallophilicity in Cu$_3$[Co(CN)$_6$]

We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we fi…
Dec 13, 2018
Disordered Systems and Neural Networks
Statistical Mechanics

Exact solution of a percolation analogue for the many-body localisati…

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…
Sep 30, 2014
Materials Science

Ni-based nanoalloys: Towards thermally stable highly magnetic materia…

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