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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…
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…
Apr 22, 2014
Statistical Mechanics
Materials Science
Chemical Physics

Effects of surface interactions on heterogeneous ice nucleation for a…

Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we…
Jul 07, 2014
Chemical Physics

Voltammetry at porous electrodes: A theoretical study

Theory is presented to simulate both chronoamperometry and cyclic voltammetry at porous electrodes fabricated by means of electro-deposition around s…
Feb 13, 2013
Soft Condensed Matter

Localization dynamics of fluids in random confinement

The dynamics of two-dimensional fluids confined within a random matrix of obstacles is investigated using both colloidal model experiments and molecu…
Feb 05, 2014
Computational Physics
Materials Science
Chemical Physics

i-PI: A Python interface for ab initio path integral molecular dynami…

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the …
Nov 19, 2012
Materials Science

Quantification of local geometry and local symmetry in models of di…

We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orie…
Nov 07, 2012
Statistical Mechanics
Chemical Physics

Efficient methods and practical guidelines for simulating isotope e…

The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processe…
Dec 18, 2014
Atomic Physic
Chemical Physics

Collisional trap losses of cold, magnetically-trapped Br atoms

Near-threshold photodissociation of Br$_2$ from a supersonic beam produces slow bromine atoms that are trapped in the magnetic field minimum formed b…
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