Projects per year
Personal profile
Research interests
We use advanced simulation and modelling techniques to understand the properties of solids and surfaces at the atomic level. Historically most attention in chemistry has been paid to molecules, but it is now clear that ideas from atomistic simulation and ab initio quantum chemistry are capable of providing major insights into materials chemistry. Chemical ideas are proving highly valuable in many areas usually associated solely with condensed matter physics.
Our primary interest is in inorganic materials and in particular non-metallic solids, e.g. metal oxides, halides, sulphides. We study many aspects of these fascinating systems which are still not understood after at least half a century of hard work. These include the lattice, defect, electronic, magnetic and surface properties. The theoretical methods include lattice statics and dynamics, Monte Carlo and molecular dynamics and ab initio techniques.
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- 1 Similar Profiles
Collaborations and top research areas from the last five years
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Design of nanoparticles for removal of mercury from aqueous environments
1/11/17 → 31/03/18
Project: Research
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Research output
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Interactive molecular dynamics in virtual reality for modelling materials and catalysts
Crossley-Lewis, J. M., Dunn, J., Buda, C., Sunley, G. J., Elena, A., Todorov, IT., Yong, C., Glowacki, D. R., Mulholland, A. J. & Allan, N. L., 1 Dec 2023, In: Journal of Molecular Graphics and Modelling. 125, 9 p., 108606.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Ab initio study of negative electron affinity on the scandium-terminated diamond (100) surface for electron emission devices
Zulkharnay, R., Allan, N. L. & May, P. W., 30 Aug 2022, In: Carbon. 196, p. 176-185 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
3 Citations (Scopus) -
Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
Valencia, K., De Moya, A., Morard, G., Allan, N. L. & Pinilla, C., 1 Feb 2022, (E-pub ahead of print) In: American Mineralogist. 107, 2, p. 248-256 9 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile1 Citation (Scopus)11 Downloads (Pure)
Datasets
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Fast-Ion Conduction and Local Environments in BIMEVOX
Allan, N. L. (Creator) & Stroud, H. J. (Creator), University of Bristol, 24 Aug 2021
DOI: 10.5523/bris.34fw8jk0d9xyk26cvhia7ofd72, http://data.bris.ac.uk/data/dataset/34fw8jk0d9xyk26cvhia7ofd72
Dataset
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Interatomic forces breaking carbon-carbon bonds
Scarpa, F. (Creator) & Allan, N. L. (Creator), University of Bristol, 6 Jan 2021
DOI: 10.5523/bris.1ycz4js3rgnzk2dxw07im4dat3, http://data.bris.ac.uk/data/dataset/1ycz4js3rgnzk2dxw07im4dat3
Dataset
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Data from "Multiple cascade radiation damage simulations of pyrochlore"
Allan, N. L. (Creator), University of Bristol, 4 Sept 2020
DOI: 10.5523/bris.1aognlcuc4yjp2ly9mysyvgkje, http://data.bris.ac.uk/data/dataset/1aognlcuc4yjp2ly9mysyvgkje
Dataset
Prizes
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Nanotechnology Highlights of the Year 2017
Scarpa, Fabrizio (Recipient), Tolladay, Mat (Recipient), Ivanov, Dmitry (Recipient) & Allan, Neil L (Recipient), 2017
Prize: Prizes, Medals, Awards and Grants
Activities
- 1 Editorial activity
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Modelling solids and their molecular simulation - special issue surfaces (Journal)
Neil L Allan (Editor)
1992Activity: Publication peer-review and editorial work types › Editorial activity