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Scopus Author ID: 7006506936

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Employment (3)

The University of Bristol: Bristol, GB

2010-11-01 to present | Member (Cabot Institute)
Employment
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University of Bristol - PURE

The University of Bristol: Bristol, GB

2004-01-01 to present | Member (Soft Matter, Colloids and Materials )
Employment
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University of Bristol - PURE

The University of Bristol: Bristol, GB

2003-08-01 to present | Academic , Professor of Physical Chemistry (School of Chemistry)
Employment
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University of Bristol - PURE

Works (50 of 235)

Items per page:
Page 1 of 5

Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite

Catalysis Science and Technology
2024-07-07 | Journal article | Author
DOI: 10.1039/D4CY00506F
SOURCE-WORK-ID:

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EID:

2-s2.0-85195372475
Contributors: Josh Dunn; Joe M Crossley-Lewis; Andrew R. McCluskey; Fiona Jackson; Corneliu Buda; Glenn J Sunley; Adrian Mulholland; NEIL ALLAN
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University of Bristol - PURE

Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5

Physical Chemistry Chemical Physics
2024-06-21 | Journal article | Author
DOI: 10.1039/D3CP05987A
SOURCE-WORK-ID:

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EID:

2-s2.0-85194740646
Contributors: Joe M Crossley-Lewis; Josh Dunn; Isabel Hickman; Fiona Jackson; Glenn J Sunley; Corneliu Buda; Adrian Mulholland; NEIL ALLAN
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University of Bristol - PURE

Understanding noble gas incorporation in mantle minerals

Scientific Reports
2024-06-12 | Journal article | Author
DOI: 10.1038/s41598-024-61963-x
SOURCE-WORK-ID:

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PMID: 38866838
EID:

2-s2.0-85195926266
Contributors: Alfredo Lora; Paola Patron; Alin M Elena; NEIL ALLAN; Carlos C Pinilla Castellanos
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University of Bristol - PURE

Indirect control of band gaps by manipulating local atomic environments using solid solutions and co-doping

Journal of Physics: Materials
2024-04-23 | Journal article | Author
DOI: 10.1088/2515-7639/ad3c92
SOURCE-WORK-ID:

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EID:

2-s2.0-85191307114
Contributors: Mohammed Al-Farsi; Michele Cutini; NEIL ALLAN; Judy Hart
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University of Bristol - PURE

Oxygen Diffusion in Brownmillerite Sr2Fe2O5 is Two-Dimensional: Results from a Molecular Dynamics Study

Chemistry of Materials
2024-02-09 | Journal article | Author
SOURCE-WORK-ID:

a3deb405-c7bf-41dc-8685-6ff56c76a6d9
Contributors: Sonja Ambaum; NEIL ALLAN; Regina Dittmann; Roger Da Souza
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University of Bristol - PURE

Interactive molecular dynamics in virtual reality for modelling materials and catalysts

Journal of Molecular Graphics and Modelling
2023-12-01 | Journal article | Author
DOI: 10.1016/j.jmgm.2023.108606
SOURCE-WORK-ID:

59cfacdc-5db9-4196-a984-1004e96b03ff

PMID: 37660615
EID:

2-s2.0-85170088580
Contributors: Joe M Crossley-Lewis; Josh Dunn; Corneliu Buda; Glenn J Sunley; Alin Elena; IT Todorov; Chin Yong; David R Glowacki; Adrian Mulholland; NEIL ALLAN
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University of Bristol - PURE

Ab initio study of negative electron affinity on the scandium-terminated diamond (100) surface for electron emission devices

Carbon
2022-08-30 | Journal article | Author
DOI: 10.1016/j.carbon.2022.04.067
SOURCE-WORK-ID:

525d9633-5a41-4277-9934-906757567c95

EID:

2-s2.0-85129286342
Contributors: Ramiz Zulkharnay; NEIL ALLAN; Paul May
Source: check_circle
University of Bristol - PURE

Lattice dynamics and thermodynamic peropties of Y3Al5O12 (YAG)

Journal of Physics and Chemistry of Solids
2022-03-01 | Journal article | Author
DOI: 10.1016/j.jpcs.2021.110512
SOURCE-WORK-ID:

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EID:

2-s2.0-85120623527
Contributors: Markos Poulos; Stefanos Giaremis; John Arvanitidis; Dimitris Christofilos; Sotirios Ves; Markus Hehlen; NEIL ALLAN; Chris Mohn; Konstantinos Papagelis
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University of Bristol - PURE

Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure

American Mineralogist
2022-02-01 | Journal article | Author
DOI: 10.2138/am-2021-7268
SOURCE-WORK-ID:

2f1dd238-b820-4c49-a234-7eeef278de1f

EID:

2-s2.0-85108362780
Contributors: Karen Valencia; Aldemar De Moya; Guillaume Morard; NEIL ALLAN; Carlos Pinilla
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University of Bristol - PURE

Fast-ion conduction and local environments in BIMEVOX

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
2021-11-29 | Journal article | Author
DOI: 10.1098/rsta.2020.0430
SOURCE-WORK-ID:

1cde6328-7cfa-420a-b15f-315b3304a229

PMID: 34628944
EID:

2-s2.0-85117368883
Contributors: Harry J Stroud; Chris Mohn; Jean-Alexis Hernandez; NEIL ALLAN
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University of Bristol - PURE

Energy Landscapes of Perfect and Defective Solids

Theoretical Chemistry Accounts
2021-10-16 | Journal article | Author
DOI: 10.1007/s00214-021-02834-w
SOURCE-WORK-ID:

25452055-2509-4eb4-8046-f4571197eeb9

EID:

2-s2.0-85117384577
Contributors: NEIL ALLAN; S Conejeros; Judy Hart; Chris Mohn
Source: check_circle
University of Bristol - PURE

Cooperative excitations in superionic PbF2

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
2021-10-11 | Journal article | Author
DOI: 10.1098/rsta.2019.0455
SOURCE-WORK-ID:

810b61c8-93ed-4e99-a923-c61efc0a0209

PMID: 34628945
EID:

2-s2.0-85117396969
Contributors: Chris E Mohn; Marcin Krynski; Walter Kob; NEIL ALLAN
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University of Bristol - PURE

Interatomic forces breaking carbon-carbon bonds

Carbon
2021-04-30 | Journal article | Author
DOI: 10.1016/j.carbon.2020.12.088
SOURCE-WORK-ID:

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EID:

2-s2.0-85099795492
Contributors: Matthew J Tolladay; Fabrizio Scarpa; NEIL ALLAN
Source: check_circle
University of Bristol - PURE

Hunting the elusive shallow n-type donor – An ab initio study of Li and N co-doped diamond

Carbon
2021-01-01 | Journal article | Author
DOI: 10.1016/j.carbon.2020.09.065
SOURCE-WORK-ID:

e680a6c4-afce-4430-8901-0a1ebd546e83

EID:

2-s2.0-85091987293
Contributors: Sergio Conejeros; Muhammad Zamir Othman; Alex Croot; Judy Hart; Kane M O'Donnell; Paul May; NEIL ALLAN
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University of Bristol - PURE

Solids: Bonding and Electronic Properties

Solid State Chemistry: An Introduction (5th edition)
2021-01-01 | Book chapter | Author
SOURCE-WORK-ID:

b6e0f094-b579-4b5f-9c62-96cf32f07094

Part of ISBN: 978-0-429-027284
Part of ISBN: 978-0-367-13572-0
Part of ISBN: 978-0-367-135805
Contributors: NEIL ALLAN
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University of Bristol - PURE

Improving Hydride Conductivity in Layered Perovskites via Crystal Engineering

Chemistry of Materials
2020-12-29 | Journal article | Author
DOI: 10.1021/acs.chemmater.0c03177
SOURCE-WORK-ID:

f94f5d99-8894-4636-afad-7404f8020052

EID:

2-s2.0-85099090076
Contributors: Harry J Stroud; NEIL ALLAN; Harry Morgan
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University of Bristol - PURE

Multiple Cascade Radiation Damage Simulations of Pyrochlore

Molecular Simulation
2020-10-28 | Journal article | Author
DOI: 10.1080/08927022.2020.1805449
SOURCE-WORK-ID:

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EID:

2-s2.0-85094651474
Contributors: Adam Archer; Henry R. Foxhall; NEIL ALLAN; Jonathan R W Shearer; DSD Gunn; JH Harding; Ilian Todorov; Karl P. Travis; JA Purton
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University of Bristol - PURE

Predicted strong spin-phonon interactions in Li-doped diamond

Physical Chemistry Chemical Physics
2020-09-01 | Journal article | Author
DOI: 10.1039/d0cp03182h
SOURCE-WORK-ID:

e4d07590-fb3a-4ed1-9dd5-e7951ad4fdae

PMID: 32966424
EID:

2-s2.0-85091548847
Contributors: Francesco Gentile; William C Mackrodt; NEIL ALLAN; Roberto Dovesi
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University of Bristol - PURE

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

Journal of Alloys and Compounds
2020-05-01 | Journal article | Author
DOI: 10.1016/j.jallcom.2020.155381
SOURCE-WORK-ID:

27be9156-9877-4594-9a12-8586413de653

EID:

2-s2.0-85084258948
Contributors: D Espinoza; NEIL ALLAN; R Castillo; S Conejeros; I Brito; I.R. Martin; P. Alemany; J. Llanos
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University of Bristol - PURE

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

Journal of Physics Condensed Matter
2019-07-24 | Journal article | Author
DOI: 10.1088/1361-648X/ab18ef
SOURCE-WORK-ID:

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EID:

2-s2.0-85065807157

EID:

2-s2.0-85065807157

PMID: 30978712
Contributors: Paul May; NEIL ALLAN; Michael James
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University of Bristol - PURE

Lithium Oxide

Physical Chemistry Chemical Physics
2019-06-25 | Journal article | Author
DOI: 10.1039/C9CP02376C
SOURCE-WORK-ID:

dc09e951-4514-40a4-b6d7-3de24fc973a8

EID:

2-s2.0-85068836634
Contributors: M Yu Lavrentiev; NEIL ALLAN; Chris Wragg
Source: check_circle
University of Bristol - PURE

Graphene and novel graphitic ZnO and ZnS nanofilms

Nanoscale Advances
2019-05-01 | Journal article | Author
DOI: 10.1039/C8NA00155C
SOURCE-WORK-ID:

66744487-ffb8-4f2e-942f-e8d656e4bed3

EID:

2-s2.0-85072052415
Contributors: Sergio Conejeros; NEIL ALLAN; Judy Hart; Frederick Claeyssens
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University of Bristol - PURE

Mixing Thermodynamics and Photocatalytic Properties of GaP-ZnS solid solutions

Advanced Theory and Simulations
2019-03 | Journal article | Author
DOI: 10.1002/adts.201800146
SOURCE-WORK-ID:

4e57c995-401b-49d1-a09a-3aa40076e4d0

EID:

2-s2.0-85088914619
Contributors: Joel Shenoy; Judy Hart; Ricardo Grau-Crespo; NEIL ALLAN; Claudio Cazorla
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University of Bristol - PURE

GaP-ZnS Multilayer Films

Journal of Physical Chemistry C
2019-02-14 | Journal article | Author
DOI: 10.1021/acs.jpcc.8b10797
SOURCE-WORK-ID:

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EID:

2-s2.0-85061243446
Contributors: Collin K Park; Paria S, M. Gharavi; Fran Kurnia; Qi Zhang; Cui Ying Toe; Mohammed Al-Farsi; NEIL ALLAN; Yin Yao; Lin Xie; Jiaqing He et al.
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University of Bristol - PURE

A theoretical study of substitutional boron-nitrogen clusters in diamond

Journal of Physics Condensed Matter
2018-10-24 | Journal article | Author
DOI: 10.1088/1361-648X/aade16
SOURCE-WORK-ID:

74db921c-c4a7-429e-9b5c-ec10b973baac

PMID: 30168449
EID:

2-s2.0-85054372594

PMID: 30168449
Contributors: Alex Croot; Muhammad Zamir Othman; Sergio Conejeros; Neil Fox; NEIL ALLAN
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University of Bristol - PURE

Calcite–magnesite solid solutions

Physics and Chemistry of Minerals
2018-08-28 | Journal article | Author
DOI: 10.1007/s00269-018-0997-3
SOURCE-WORK-ID:

86e3e967-62cd-4187-ad86-b70fd5d25bb6

EID:

2-s2.0-85052818641
Contributors: NEIL ALLAN; Liam Thomas; Judy Hart; Colin Freeman; Chris Mohn
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University of Bristol - PURE

Negative electron affinity from aluminium on the diamond (1 0 0) surface

Journal of Physics Condensed Matter
2018-06-13 | Journal article | Author
DOI: 10.1088/1361-648X/aac041
SOURCE-WORK-ID:

f54e9736-1866-44f1-9fd6-39a3b6944b4a

PMID: 29697065
EID:

2-s2.0-85048104451
Contributors: Paul May; NEIL ALLAN; Michael James; Alex Croot
Source: check_circle
University of Bristol - PURE

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

Faraday Discussions
2018-05-16 | Journal article | Author
DOI: 10.1039/C8FD00052B
SOURCE-WORK-ID:

f96a643e-9d6d-41c5-abb6-60dea3716404

EID:

2-s2.0-85055608967
Contributors: NEIL ALLAN; Harvey J.A. Dale; Judy N Hart; Frederik Claeyssens
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University of Bristol - PURE

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

Nanotechnology
2017-07-31 | Journal article | Author
DOI: 10.1088/1361-6528/aa765b
SOURCE-WORK-ID:

f7d02fae-5908-4c5f-9b17-630682800b86

EID:

2-s2.0-85027362545

PMID: 28569667
Contributors: Mat Tolladay; Dmitry Ivanov; NEIL ALLAN; Fabrizio Scarpa
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University of Bristol - PURE

Super stretchable hexagonal boron nitride Kirigami

Thin Solid Films
2017-06-30 | Journal article | Author
DOI: 10.1016/j.tsf.2017.03.059
SOURCE-WORK-ID:

6202b9b7-b25c-4fee-85b7-c8adc6794e44

EID:

2-s2.0-85018256506
Contributors: Tongwei Han; Fabrizio Scarpa; NEIL ALLAN
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University of Bristol - PURE

Predicting piezoelectric effects in atomistic finite element simulations

Contributions to the Foundations of Multidisciplinary Research in Mechanics
2017-02-13 | Conference paper | Author
SOURCE-WORK-ID:

21e1ab6a-6375-48f3-aaa4-16bbe2e510e1

Part of ISBN:

NR16-127/2016E-EPUB

Part of ISBN: 9780660054599
Contributors: Mat Tolladay; Fabrizio Scarpa; Dmitry Ivanov; NEIL ALLAN
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University of Bristol - PURE

Simulations of doped CeO2 at finite dopant concentrations

Solid State Ionics
2017-01 | Journal article | Author
DOI: 10.1016/j.ssi.2016.09.017
SOURCE-WORK-ID:

e8f17a58-c3bc-4304-833a-904c29db46f5

EID:

2-s2.0-85006971074
Contributors: JA Purton; NEIL ALLAN; David Gunn
Source: check_circle
University of Bristol - PURE

Molecular hydrogen storage in fullerenes

International Journal of Hydrogen Energy
2016-08-10 | Journal article | Author
DOI: 10.1016/j.ijhydene.2016.05.001
SOURCE-WORK-ID:

08d5f521-4a9d-447f-ac30-a506f0c4e590

EID:

2-s2.0-84973177450
Contributors: Deborah Durbin; NEIL ALLAN; C. Malardier-Jugroot
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University of Bristol - PURE

Growth of nano-domains in Gd-CeO2 mixtures

Journal of Materials Chemistry A
2016-03-01 | Journal article | Author
DOI: 10.1039/c5ta07506h
SOURCE-WORK-ID:

01064728-13da-4dac-99ff-8d3c823eeefa

EID:

2-s2.0-84961194304
Contributors: JA Purton; Adam Archer; NEIL ALLAN; David S D Gunn
Source: check_circle
University of Bristol - PURE

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

Journal of Structural Chemistry
2016-03-01 | Journal article | Author
DOI: 10.1134/S0022476616020037
SOURCE-WORK-ID:

6f205532-89ca-4a74-91ba-d6f8eecbdba5

EID:

2-s2.0-84971631320
Contributors: C. Tealdi; M. Y. Lavrentiev; C. E. Mohn; NEIL ALLAN
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University of Bristol - PURE

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

Journal of Chemical Physics
2015-06-07 | Journal article | Author
DOI: 10.1063/1.4921540
SOURCE-WORK-ID:

3b5685fc-3e0b-4990-945d-b419f78cdac4

EID:

2-s2.0-84930965979

PMID: 26049516
Contributors: W. J. Rodgers; Paul May; NEIL ALLAN; Jeremy N. Harvey
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University of Bristol - PURE

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

Computational Materials Science
2015-06-01 | Journal article | Author
DOI: 10.1016/j.commatsci.2015.03.016
SOURCE-WORK-ID:

e184bbc8-0ade-4f0d-ad18-9e390163ba64

EID:

2-s2.0-84938072366
Contributors: John A Purton; NEIL ALLAN
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University of Bristol - PURE

Light Metals on Oxygen-Terminated Diamond (100)

Chemistry of Materials
2015-02-24 | Journal article | Author
DOI: 10.1021/cm5043155
SOURCE-WORK-ID:

05b07cb9-117e-4745-b6b0-0bf1ce991976

EID:

2-s2.0-84923365895
Contributors: Kane M. O'Donnell; Tomas Martin; NEIL ALLAN
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University of Bristol - PURE

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

Journal of Physics Condensed Matter
2014-12-03 | Journal article | Author
DOI: 10.1088/0953-8984/26/48/485011
SOURCE-WORK-ID:

1c0de8fc-7753-40f4-9e6b-220cf83be343

EID:

2-s2.0-84910639683

PMID: 25380292
Contributors: Adam Archer; Henry R. Foxhall; NEIL ALLAN; David S D Gunn; John Harding; Ilian T. Todorov; Karl P. Travis; John A. Purton
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University of Bristol - PURE

Adaptive kinetic Monte Carlo simulation of solid oxide fuel cell components

Journal of Materials Chemistry A
2014-09-07 | Journal article | Author
DOI: 10.1039/c4ta01504e
SOURCE-WORK-ID:

807d9c4d-543b-4dca-a6a7-953da2fff863

WOSUID:

000340514500028

EID:

2-s2.0-84905177905
Contributors: David S D Gunn; NEIL ALLAN; John A. Purton
Source: check_circle
University of Bristol - PURE

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

Energy Procedia
2014-01-01 | Journal article | Author
DOI: 10.1016/j.egypro.2014.12.338
SOURCE-WORK-ID:

f05ec041-dcd5-4961-bdcf-d1511415a1e2

EID:

2-s2.0-84922346305
Contributors: Judy N. Hart; Michele Cutini; NEIL ALLAN
Source: check_circle
University of Bristol - PURE

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

Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
2014-01-01 | Conference paper | Author
SOURCE-WORK-ID:

abdf826b-07a5-4477-95e3-68d9291c97f0

EID:

2-s2.0-84907400149

Part of ISBN: 9781482258301
Contributors: D. J. Durbin; NEIL ALLAN; C. Malardier-Jugroot
Source: check_circle
University of Bristol - PURE

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

Journal of the American Ceramic Society
2013-07-01 | Journal article | Author
DOI: 10.1111/jace.12300
SOURCE-WORK-ID:

94beac1e-c42d-44a3-94d4-f3bf423bb5b3

EID:

2-s2.0-84880277482
Contributors: Amr H H Ramadan; NEIL ALLAN; Roger A. De Souza
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University of Bristol - PURE

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

Advanced Functional Materials
2013-06-05 | Journal article | Author
DOI: 10.1002/ADFM.201300172
SOURCE-WORK-ID:

0e29c36e-aeb5-42de-bfe0-ae62185ff87e

EID:

2-s2.0-84890553289
Contributors: NEIL ALLAN; Judy N Hart; Nick C Norman; Frederik Claeyssens
Source: check_circle
University of Bristol - PURE

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

Advanced Materials
2013-06-04 | Journal article | Author
DOI: 10.1002/adma.201300612
SOURCE-WORK-ID:

053fb212-47ba-409e-bf96-939a82dfffff

WOSUID:

000319899700018

EID:

2-s2.0-84878600410

PMID: 23625850
Contributors: Judy N. Hart; NEIL ALLAN
Source: check_circle
University of Bristol - PURE

Monte Carlo simulation and free energies of mixed oxide nanoparticles

Physical Chemistry Chemical Physics
2013-05-07 | Journal article | Author
DOI: 10.1039/c3cp50388g
SOURCE-WORK-ID:

47b1a3bd-9300-415f-9711-e7a5c259dbb5

EID:

2-s2.0-84875828628

PMID: 23515460
Contributors: John A. Purton; Stephen C. Parker; NEIL ALLAN
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University of Bristol - PURE

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

Journal of Solid State Chemistry
2013-02 | Journal article | Author
DOI: 10.1016/j.jssc.2012.11.008
SOURCE-WORK-ID:

7d8bc1ff-5ac8-4a6b-80a8-959250f63643

EID:

2-s2.0-84872448051
Contributors: Judy N Hart; Paul May; NEIL ALLAN; Keith Hallam; Frederik Claeyssens; Gareth M Fuge; Michelle Ruda; Peter Heard
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University of Bristol - PURE

Physisorption of molecular hydrogen in curved carbon nanomaterials

WIT Transactions on Engineering Sciences
2013-01-01 | Conference paper | Author
DOI: 10.2495/MC130131
SOURCE-WORK-ID:

0d72a508-e287-4dc0-820e-743cdecf6d3c

EID:

2-s2.0-84887593873

Part of ISBN: 9781845647209
Part of ISBN: 9781845647209
Contributors: D. J. Durbin; NEIL ALLAN; C. Malardier-Jugroot
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University of Bristol - PURE

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

Journal of Materials Chemistry
2012 | Journal article | Author
DOI: 10.1039/c2jm15264a
SOURCE-WORK-ID:

a4871e5e-d1d7-4285-8105-0e593f868594

WOSUID:

000300571400020

EID:

2-s2.0-84857558765
Contributors: David S. D. Gunn; NEIL ALLAN; Henry Foxhall; John Harding; John A. Purton; W. Smith; Michael J. Stein; Ilian T. Todorov; Karl P. Travis
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University of Bristol - PURE

The embedded many-body expansion for energetics of molecular crystals

Journal of Chemical Physics
2012-10-28 | Journal article | Author
DOI: 10.1063/1.4759079
SOURCE-WORK-ID:

e0731e95-fa53-4b91-a96e-3b6678b46cb1

EID:

2-s2.0-84868362540

WOSUID:

000310853800003

EID:

2-s2.0-84868362540

PMID: 23126690
Contributors: P. J. Bygrave; NEIL ALLAN; F. R. Manby
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University of Bristol - PURE
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Peer review (7 reviews for 4 publications/grants)

Review activity for Acta materialia. (1)
Review activity for Inorganic chemistry. (1)
Review activity for Journal of chemical physics. (2)
Review activity for Journal of the American Chemical Society. (3)
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