Professor Neil L Allan

M.A., D.Phil.(Oxon.), C.Chem.

  • BS8 1TS

1991 …2020

Research output per year

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Research Output

2020

Energy transfer, structural and luminescent properties of the color tunable phosphorY2WO6:Sm3+

Espinoza, D., Allan, N. L., Castillo, R., Conejeros, S., Brito, I., Martin, I. R., Alemany, P. & Llanos, J., 1 May 2020, In : Journal of Alloys and Compounds. 835, 155381.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
2019

Ab initio study of negative electron affinity from light metals on the oxygen-terminated diamond (1 1 1) surface

May, P., Allan, N. & James, M., 24 Jul 2019, In : Journal of Physics Condensed Matter. 31, 29, 1 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
1 Citation (Scopus)
18 Downloads (Pure)

GaP-ZnS Multilayer Films: Visible-Light Photoelectrodes by Interface Engineering

Park, C. K., Gharavi, P. S. M., Kurnia, F., Zhang, Q., Toe, C. Y., Al-Farsi, M., Allan, N., Yao, Y., Xie, L., He, J., Ng, Y. H., Valanoor, N. & Hart, J., 17 Jan 2019, In : Journal of Physical Chemistry C. 123, 6, p. 3336-3342 7 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
2 Citations (Scopus)
69 Downloads (Pure)

Graphene and novel graphitic ZnO and ZnS nanofilms: the energy landscape, non-stoichiometry and water dissociation

Conejeros, S., Allan, N., Hart, J. & Claeyssens, F., 1 May 2019, In : Nanoscale Advances. 1, 5, p. 1924-1935 12 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
1 Citation (Scopus)
239 Downloads (Pure)

Lithium Oxide: A Quantum-corrected and Classical Monte Carlo Study

Lavrentiev, M. Y., Allan, N. & Wragg, C., 25 Jun 2019, In : Physical Chemistry Chemical Physics. 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
1 Citation (Scopus)
5 Downloads (Pure)

Mixing Thermodynamics and Photocatalytic Properties of GaP-ZnS solid solutions: A Multi-Configurational Supercell Approach

Shenoy, J., Hart, J., Grau-Crespo, R., Allan, N. & Cazorla, C., Mar 2019, In : Advanced Theory and Simulations. 2, 9 p., 1800146.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
33 Downloads (Pure)
2018

Adventures in boron chemistry – the prediction of novel ultra-flexible boron oxide frameworks

Allan, N., Dale, H. J. A., Hart, J. N. & Claeyssens, F., 16 May 2018, In : Faraday Discussions. 23 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
1 Citation (Scopus)
140 Downloads (Pure)

A theoretical study of substitutional boron-nitrogen clusters in diamond

Croot, A., Othman, M. Z., Conejeros, S., Fox, N. & Allan, N., 24 Oct 2018, In : Journal of Physics Condensed Matter. 30, 42, 10 p., 425501.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
3 Citations (Scopus)
138 Downloads (Pure)

Calcite–magnesite solid solutions: using genetic algorithms to understand nonideality

Allan, N., Thomas, L., Hart, J., Freeman, C. & Mohn, C., 28 Aug 2018, In : Physics and Chemistry of Minerals. 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
118 Downloads (Pure)

Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study

May, P., Allan, N., James, M. & Croot, A., 13 Jun 2018, In : Journal of Physics Condensed Matter. 30, 23, 10 p., 235002.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
6 Citations (Scopus)
247 Downloads (Pure)
2017

Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics

Tolladay, M., Ivanov, D., Allan, N. L. & Scarpa, F., 31 Jul 2017, In : Nanotechnology. 28, 35, 355705.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
3 Citations (Scopus)
183 Downloads (Pure)

Predicting piezoelectric effects in atomistic finite element simulations

Tolladay, M., Scarpa, F., Ivanov, D. & Allan, N., 13 Feb 2017, Contributions to the Foundations of Multidisciplinary Research in Mechanics: Papers presented during the 24th International Congress of Theoretical and Applied Mechanics, ICTAM2016, Montreal 22-26, 2016. Floryan, J. M. (ed.). Vol. 3. p. 2650-2651 2 p.

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

Open Access
File
103 Downloads (Pure)

Simulations of doped CeO2 at finite dopant concentrations

Purton, JA., Allan, N. & Gunn, D., Jan 2017, In : Solid State Ionics. 299, p. 32–37 6 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
10 Citations (Scopus)
261 Downloads (Pure)

Super stretchable hexagonal boron nitride Kirigami

Han, T., Scarpa, F. & Allan, N., 30 Jun 2017, In : Thin Solid Films. 632, p. 35-43 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
9 Citations (Scopus)
268 Downloads (Pure)
2016

Growth of nano-domains in Gd-CeO2 mixtures: Hybrid Monte Carlo simulations

Purton, JA., Archer, A., Allan, N. L. & Gunn, D. S. D., 1 Mar 2016, In : Journal of Materials Chemistry A. 4, 12, p. 4592-4602 11 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
11 Citations (Scopus)
259 Downloads (Pure)

Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study

Durbin, D., Allan, N. L. & Malardier-Jugroot, C., 10 Aug 2016, In : International Journal of Hydrogen Energy. 41, 30, p. 13116-13130 15 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
13 Citations (Scopus)
351 Downloads (Pure)

Perovskite solid solutions–a Monte Carlo study of the deep earth analogue (K, Na)MgF3

Tealdi, C., Lavrentiev, M. Y., Mohn, C. E. & Allan, N. L., 1 Mar 2016, In : Journal of Structural Chemistry. 57, 2, p. 257-266 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
1 Citation (Scopus)
195 Downloads (Pure)
2015

Light Metals on Oxygen-Terminated Diamond (100): Structure and Electronic Properties

O'Donnell, K. M., Martin, T. L. & Allan, N. L., 24 Feb 2015, In : Chemistry of Materials. 27, 4, p. 1306-1315 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
9 Citations (Scopus)
340 Downloads (Pure)

Multi-million atom Monte Carlo simulation of oxide materials and solid solutions

Purton, J. A. & Allan, N. L., 1 Jun 2015, In : Computational Materials Science. 103, p. 244-249 6 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
2 Citations (Scopus)
254 Downloads (Pure)

Three-dimensional kinetic Monte Carlo simulations of diamond chemical vapor deposition

Rodgers, W. J., May, P. W., Allan, N. L. & Harvey, J. N., 7 Jun 2015, In : Journal of Chemical Physics. 142, 21, p. 214707 13 p.

Research output: Contribution to journalArticle (Academic Journal)

14 Citations (Scopus)
2014

Adaptive kinetic Monte Carlo simulation of solid oxide fuel cell components

Gunn, D. S. D., Allan, N. L. & Purton, J. A., 7 Sep 2014, In : Journal of Materials Chemistry A. 2, 33, p. 13407-13414 8 p.

Research output: Contribution to journalArticle (Academic Journal)

11 Citations (Scopus)

Band gap modification of ZnO and ZnS through solid solution formation for applications in photocatalysis

Hart, J. N., Cutini, M. & Allan, N. L., 1 Jan 2014, In : Energy Procedia. 60, C, p. 32-36 5 p.

Research output: Contribution to journalArticle (Academic Journal)

11 Citations (Scopus)

Molecular hydrogen storage in fullerenes for use on board fuel cell vehicles

Durbin, D. J., Allan, N. L. & Malardier-Jugroot, C., 1 Jan 2014, Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Nano Science and Technology Institute, Vol. 3. p. 387-390 4 p.

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization

Archer, A., Foxhall, H. R., Allan, N. L., Gunn, D. S. D., Harding, J. H., Todorov, I. T., Travis, K. P. & Purton, J. A., 3 Dec 2014, In : Journal of Physics Condensed Matter. 26, 48, 12 p., 485011.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
5 Citations (Scopus)
312 Downloads (Pure)
2013

GaP-ZnS Solid Solutions: Semiconductors for Efficient Visible Light Absorption and Emission

Hart, J. N. & Allan, N. L., 4 Jun 2013, In : Advanced Materials. 25, 21, p. 2989-2993 5 p.

Research output: Contribution to journalArticle (Academic Journal)

16 Citations (Scopus)

Monte Carlo simulation and free energies of mixed oxide nanoparticles

Purton, J. A., Parker, S. C. & Allan, N. L., 7 May 2013, In : Physical Chemistry Chemical Physics. 15, 17, p. 6219-6225 7 p.

Research output: Contribution to journalArticle (Academic Journal)

5 Citations (Scopus)

Physisorption of molecular hydrogen in curved carbon nanomaterials: A computational study

Durbin, D. J., Allan, N. L. & Malardier-Jugroot, C., 1 Jan 2013, WIT Transactions on Engineering Sciences. WITPress, Vol. 77. p. 149-157 9 p.

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

1 Citation (Scopus)

Simulation studies of the phase stability of the Srn+1Ti nO3n+1 Ruddlesden-Popper phases

Ramadan, A. H. H., Allan, N. L. & De Souza, R. A., 1 Jul 2013, In : Journal of the American Ceramic Society. 96, 7, p. 2316-2321 6 p.

Research output: Contribution to journalArticle (Academic Journal)

10 Citations (Scopus)

Towards new binary compounds: Synthesis of amorphous phosphorus carbide by pulsed laser deposition

Hart, J. N., May, P. W., Allan, N. L., Hallam, K. R., Claeyssens, F., Fuge, G. M., Ruda, M. & Heard, P. J., Feb 2013, In : Journal of Solid State Chemistry. 198, p. 466-474 9 p.

Research output: Contribution to journalArticle (Academic Journal)

33 Citations (Scopus)

Ultra-Flexible Boron-Oxygen 3D Solid-State Networks

Allan, N. L., Hart, J. N., Norman, N. C. & Claeyssens, F., 5 Jun 2013, In : Advanced Functional Materials. 23, 47, p. 5887-5892 6 p.

Research output: Contribution to journalArticle (Academic Journal)

5 Citations (Scopus)
2012

Improving density functional theory for crystal polymorph energetics

Taylor, C. R., Bygrave, P. J., Hart, J. N., Allan, N. L. & Manby, F. R., Feb 2012, In : Physical Chemistry Chemical Physics. 14, 21, p. 7739-7743 5 p.

Research output: Contribution to journalArticle (Academic Journal)

23 Citations (Scopus)

Interfacial storage of noble gases and other trace elements in magmatic systems

Pinilla Castellanos, C. C., Davis, S. A., Scott, T. B., Allan, N. L. & Blundy, J. D., 15 Feb 2012, In : Earth and Planetary Science Letters. 319, p. 287-294 8 p.

Research output: Contribution to journalArticle (Academic Journal)

18 Citations (Scopus)

Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores

Gunn, D. S. D., Allan, N. L., Foxhall, H., Harding, J. H., Purton, J. A., Smith, W., Stein, M. J., Todorov, I. T. & Travis, K. P., 2012, In : Journal of Materials Chemistry. 22, 11, p. 4675-4680 6 p.

Research output: Contribution to journalArticle (Academic Journal)

19 Citations (Scopus)

Structure of Nanoclusters on Oxide Substrates-Bi2O3 on SrTiO3

Mohn, C. E., Allan, N. L. & Stolen, S., Feb 2012, In : Nanoscience and Nanotechnology Letters. 4, 2, p. 178-181 4 p.

Research output: Contribution to journalArticle (Academic Journal)

1 Citation (Scopus)

The embedded many-body expansion for energetics of molecular crystals

Bygrave, P. J., Allan, N. L. & Manby, F. R., 28 Oct 2012, In : Journal of Chemical Physics. 137, 16, 9 p., 164102.

Research output: Contribution to journalArticle (Academic Journal)

69 Citations (Scopus)
2011

Solvation of Ti(IV) in aqueous solution under ambient and supercritical conditions

van Sijl, J., Allan, N. L., Davies, G. R. & van Westrenen, W., 2011, In : Physical Chemistry Chemical Physics. 13, 16, p. 7371-7377 7 p.

Research output: Contribution to journalArticle (Academic Journal)

6 Citations (Scopus)

Solving the maths problem in chemistry: the impact of a pre-university maths summer school

Shallcross, DE., Allan, NL., Shallcross, K., Croker, SJ., Smith, DM., May, PW., Harrison, TG. & G J, P., 1 Jul 2011

Research output: Non-textual formWeb publication/site

Ternary silicon germanium nitrides: A class of tunable band gap materials

Hart, J. N., Allan, N. L. & Claeyssens, F., 27 Dec 2011, In : Physical Review B: Condensed Matter and Materials Physics. 84, 24, p. - 7 p., 245209.

Research output: Contribution to journalArticle (Academic Journal)

9 Citations (Scopus)
2010

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

Binnie, S. J., Nolan, S. J., Drummond, N. D., Alfe, D., Allan, N. L., Manby, F. R. & Gillan, M. J., 19 Oct 2010, In : Physical Review B: Condensed Matter and Materials Physics. 82, 16, p. - 10 p., 165431.

Research output: Contribution to journalArticle (Academic Journal)

25 Citations (Scopus)

Comparison of the incremental and hierarchical methods for crystalline neon

Nolan, SJ., Bygrave, PJ., Allan, NL. & Manby, FR., 2010, In : Journal of Physics Condensed Matter. 22, p. 074201:1 - 5

Research output: Contribution to journalArticle (Academic Journal)

25 Citations (Scopus)
9 Citations (Scopus)

Oxide and halide nanoclusters on ionic substrates: heterofilm formation and lattice mismatch

Mohn, C. E., Stein, M. J. & Allan, N. L., 2010, In : Journal of Materials Chemistry. 20, 46, p. 10403-10411 9 p.

Research output: Contribution to journalArticle (Academic Journal)

3 Citations (Scopus)

Predicting crystal structures ab initio: group 14 nitrides and phosphides

Hart, J. N., Allan, N. L. & Claeyssens, F., 2010, In : Physical Chemistry Chemical Physics. 12, 30, p. 8620-8631 12 p.

Research output: Contribution to journalArticle (Academic Journal)

10 Citations (Scopus)

Simulations of chemical vapor deposition diamond film growth using a kinetic Monte Carlo model and two-dimensional models of Microwave plasma and Hot Filament CVD reactors

May, PW., Harvey, JN., Allan, NL., Richley, JC. & Mankelevich, YA., 2010, In : Journal of Applied Physics. 108, p. 114909:1 - 14

Research output: Contribution to journalArticle (Academic Journal)

18 Citations (Scopus)

Simulations of chemical vapor despoition diamond film growth using a kinetic monte carlo model

May, P. W., Harvey, J. N., Allan, N. L., Richley, J. C. & Mankelevich, Y. A., Jul 2010, In : Journal of Applied Physics. 108, 1, p. 1 - 13 13 p.

Research output: Contribution to journalArticle (Academic Journal)

29 Citations (Scopus)

Simulations of CVD diamond film growth using a simplified Monte Carlo model

May, P. W., Harvey, J. N., Allan, N. L., Richley, J. C. & Mankelevich, Y. M., 29 Oct 2010, Materials Research Society Symposium Proceedings. Vol. 1203. p. 17-27 11 p.

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

Simulations of polycrystalline CVD diamond film growth using a simplified Monte Carlo model

May, P. W., Allan, N. L., Ashfold, M. N. R., Richley, J. C. & Mankelevich, Y. A., 2010, In : Diamond and Related Materials. 19, 5-6, p. 389-396 8 p.

Research output: Contribution to journalArticle (Academic Journal)

16 Citations (Scopus)

Titanium in subduction zone fluids: First insights from ab initio molecular metadynamics simulations

van Sijal, J., Allan, NL., Davies, GR. & van Westrenen, W., 2010, In : Geochimica et Cosmochimica Acta. 74, p. 2797 - 2810

Research output: Contribution to journalArticle (Academic Journal)

19 Citations (Scopus)
2009

An atomistic perspective of the incorporation of noble gases and other trace elements into magmatic crystals

Pinilla, C., Davis, S. A., Scott, TB., Allan, NL. & Blundy, JD., 2009, In : Geochimica et Cosmochimica Acta. 73(13), p. 1030 - 1030

Research output: Contribution to journalArticle (Academic Journal)

Calculation of properties of crystalline lithium hydride using correlated wave function theory

Nolan, S., Gillian, M. J., Alfè, D., Allan, N. L. & Manby, F. R., 2009, In : Physical Review B: Condensed Matter and Materials Physics. 80, p. 1 - 7 7 p.

Research output: Contribution to journalArticle (Academic Journal)

52 Citations (Scopus)