270 citations · 525 across the 7 of their papers we have counts for
9 papers
dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations
T. L. Underwood, J. A. Purton, J. R. H. Manning +5
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generati…
Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors
Jonathan M. Skelton, David S. D. Gunn, Sebastian Metz +1
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost…
An introduction to classical molecular dynamics simulation for experimental scattering users
Andrew R. McCluskey, James Grant, Adam R. Symington +5
Classical molecular dynamics simulations are a common component of multi-modal analyses from scattering measurements, such as small-angle scattering and diffraction. Users of these…
Assessing molecular simulation for the analysis of lipid monolayer reflectometry
Andrew R. McCluskey, James Grant, Andrew J. Smith +5
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and theref…
Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers
Andrew R. McCluskey, Adrian Sanchez-Fernandez, Karen J. Edler +4
In this work, we present the first example of the self-assembly of phospholipid monolayers at the interface between air and an ionic solvent. Deep eutectic solvents are a novel cla…
Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias
E. Lora da Silva, M. C. Santos, J. M. Skelton +4
We have performed electronic-structure and lattice-dynamics calculations on the AB and AA structures of bilayer graphene. We study the effect of external electric fields and compar…
DL_MONTE: A multipurpose code for Monte Carlo simulation
Andrey V. Brukhno, James Grant, Tom L. Underwood +4
DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is appli…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan Michael Skelton, Stephen C. Parker, Atsushi Togo +2
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of re…