Interactive molecular dynamics in virtual reality for modelling materials and catalysts

Authors: Crossley-Lewis, Joe, Dunn, Josh, Buda, Corneliu, Sunley, Glenn J., Elena, Alin M., Todorov, Ilian T., Yong, Chin W., Glowacki, David R., Mulholland, Adrian J., Allan, Neil L.

Source: In Journal of Molecular Graphics and Modelling December 2023 125

Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions

Authors: Shenoy, Joel, Hart, Judy N., Grau-Crespo, Ricardo, Allan, Neil L., Cazorla, Claudio

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1812.03234

Fast-ion conduction and local environments in BIMEVOX

Authors: Stroud, Harry J., Mohn, Chris E., Hernandez, Jean-Alexis, Allan, Neil L.

Source: Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2021 Nov . 379(2211), 1-16.

Access URL: https://www.jstor.org/stable/27100874

Cooperative excitations in superionic PbF₂

Authors: Mohn, Chris E., Krynski, Marcin, Kob, Walter, Allan, Neil L.

Source: Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2021 Nov . 379(2211), 1-14.

Access URL: https://www.jstor.org/stable/27100875

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

Authors: Zulkharnay, Ramiz, Allan, Neil L., May, Paul W.

Source: In Carbon 30 August 2022 196:176-185

Lattice dynamics and thermodynamic properties of Y3Al5O12 (YAG)

Authors: Poulos, Markos, Giaremis, Stefanos, Kioseoglou, Joseph, Arvanitidis, John, Christofilos, Dimitris, Ves, Sotirios, Hehlen, Markus P., Allan, Neil L., Mohn, Chris E., Papagelis, Konstantinos

Source: In Journal of Physics and Chemistry of Solids March 2022 162

Interatomic forces breaking carbon-carbon bonds

Authors: Tolladay, Mat, Scarpa, Fabrizio, Allan, Neil L.

Source: In Carbon 30 April 2021 175:420-428

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

Authors: Conejeros, Sergio, Othman, M. Zamir, Croot, Alex, Hart, Judy N., O’Donnell, Kane M., May, Paul W., Allan, Neil L.

Source: In Carbon January 2021 171:857-868

Super stretchable hexagonal boron nitride Kirigami

Authors: Han, Tongwei, Scarpa, Fabrizio, Allan, Neil L.

Source: In Thin Solid Films 30 June 2017 632:35-43

Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores.

Authors: Todorov, Ilian T., Allan, Neil L., Purton, J. A.

Source: Journal of Materials Science; Mar2007, Vol. 42 Issue 6, p1920-1930, 11p

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

Authors: Dunn, Josh, Crossley-Lewis, Joe, McCluskey, Andrew R., Jackson, Fiona, Buda, Corneliu, Sunley, Glenn J., Mulholland, Adrian J., Allan, Neil L.

Source: Catalysis Science & Technology; 7/7/2024, Vol. 14 Issue 13, p3674-3681, 8p

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

Authors: Crossley-Lewis, Joe, Dunn, Josh, Hickman, Isabel F., Jackson, Fiona, Sunley, Glenn J., Buda, Corneliu, Mulholland, Adrian J., Allan, Neil L.

Source: Physical Chemistry Chemical Physics (PCCP); 6/21/2024, Vol. 26 Issue 23, p16693-16707, 15p

Simulations of doped CeO2 at finite dopant concentrations

Authors: Purton, John A., Allan, Neil L., Gunn, David S.D.

Source: In Solid State Ionics January 2017 299:32-37

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

Authors: Purton, John A., Allan, Neil L.

Source: In Computational Materials Science 1 June 2015 103:244-249

Energy landscapes of perfect and defective solids: from structure prediction to ion conduction.

Authors: Allan, Neil L.¹ (AUTHOR) neil.allan@bristol.ac.uk, Conejeros, Sergio² (AUTHOR), Hart, Judy N.³ (AUTHOR), Mohn, Chris E.⁴ (AUTHOR)

Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Nov2021, Vol. 140 Issue 11, p1-16. 16p.

Subject Terms: *IONIC structure, *SOLID solutions, *SOLIDS, *POLYMORPHISM (Crystallography)

Band Gap Modification of ZnO and ZnS through Solid Solution Formation for Applications in Photocatalysis

Authors: Hart, Judy N., Cutini, Michele, Allan, Neil L.

Source: In Energy Procedia 2014 60:32-36

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

Authors: Ambaum, Sonja¹ (AUTHOR) ambaum@pc.rwth-aachen.de, Allan, Neil L.² (AUTHOR), Dittmann, Regina³ (AUTHOR), De Souza, Roger A.¹ (AUTHOR) desouza@pc.rwth-aachen.de

Source: Chemistry of Materials. 2/27/2024, Vol. 36 Issue 4, p2039-2048. 10p.

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

Authors: Hart, Judy N., May, Paul W., Allan, Neil L., Hallam, Keith R., Claeyssens, Frederik, Fuge, Gareth M., Ruda, Michelle, Heard, Peter J.

Source: In Journal of Solid State Chemistry February 2013 198:466-474

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

Authors: van Sijl, Jelle, Allan, Neil L., Davies, Gareth R., van Westrenen, Wim

Source: In Geochimica et Cosmochimica Acta 2010 74(9):2797-2810

QSAR using momentum-space and trivial feature count descriptors – An application to Tetrahymena pyriformis toxicity

Authors: Al-Fahemi, Jabir H.A., Cooper, David L., Allan, Neil L.

Source: In Journal of Molecular Structure: THEOCHEM 2009 901(1):56-59