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20112019
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Research Output 2011 2019

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Article
Article
1 Citation (Scopus)

A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms

Saunders, W. R., Grant, J. & Müller, E., 1 Mar 2018, In : Computer Physics Communications. 224, p. 119–135 17 p.

Research output: Contribution to journalArticle

Molecular dynamics
molecular dynamics
Hardware
Computer systems
Parallel architectures
25 Citations (Scopus)
70 Downloads (Pure)

Analyzing mechanisms and microscopic reversibility of self-assembly

Grant, J., Jack, R. L. & Whitelam, S., 7 Dec 2011, In : Journal of Chemical Physics. 135, 21, 214505.

Research output: Contribution to journalArticle

File
Self assembly
self assembly
assembly
trapping
Chaperonins
4 Citations (Scopus)
53 Downloads (Pure)

An experimental and computational study to resolve the composition of dolomitic lime

Grant, J., Pesce, G. L., Ball, R. J., Molinari, M. & Parker, S. C., 2016, In : RSC Advances. 6, 19, p. 16066-16072 7 p.

Research output: Contribution to journalArticle

Open Access
File
Lime
Construction industry
Mortar
Chemical analysis
Binders
9 Downloads (Pure)

An introduction to classical molecular dynamics simulation for experimental scattering users

Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In : Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

Research output: Contribution to journalArticle

Open Access

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

Mccluskey, A., Grant, R., Smith, A., Rawle, J., Barlow, D., Lawrence, J., Parker, S. & Edler, K., 3 Jul 2019, In : Journal of Physics Communications. 3, 7, p. 1-12 13 p.

Research output: Contribution to journalArticle

Open Access
7 Citations (Scopus)
180 Downloads (Pure)

Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study

Pesce, G. L., Fletcher, I. W., Grant, R., Molinari, M., Parker, S. C. & Ball, R. J., 1 Mar 2017, In : Crystal Growth and Design. 17, 3, p. 1036-1044 9 p.

Research output: Contribution to journalArticle

Open Access
File
Carbonation
Secondary ion mass spectrometry
secondary ion mass spectrometry
Density functional theory
density functional theory
2 Citations (Scopus)

DL_MONTE: a multipurpose code for Monte Carlo simulation

Brukhno, A. V., Grant, J., Underwood, T. L., Stratford, K., Parker, S. C., Purton, J. A. & Wilding, N. B., 1 Feb 2019, In : Molecular Simulation.

Research output: Contribution to journalArticle

Open Access

Molecular simulation of hydrogen storage and transport in cellulose

Stalker, M., Grant, R., Yong, C. W., Ohene-Yeboah, L., Mays, T. & Parker, S., 27 Mar 2019, In : Molecular Simulation. p. 1-10 10 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
83 Downloads (Pure)

Quantifying reversibility in a phase-separating lattice gas: An analogy with self-assembly

Grant, J. & Jack, R. L., 2012, In : Physical Review E. 85, 2, 021112.

Research output: Contribution to journalArticle

File
Reversibility
Lattice Gas
Self-assembly
Analogy
self assembly