Publications by authors named "Neil Allan"

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Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5.
Joe Crossley-Lewis, Josh Dunn, Isabel F Hickman, Fiona Jackson, Glenn J Sunley, Neil L Allan

Phys Chem Chem Phys· June 2024

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Understanding noble gas incorporation in mantle minerals: an atomistic study.
Alfredo Lora, Paola Patron, Alin M Elena, Neil L Allan, Carlos Pinilla

Sci Rep· June 2024

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Interactive molecular dynamics in virtual reality for modelling materials and catalysts.
Joe Crossley-Lewis, Josh Dunn, Corneliu Buda, Glenn J Sunley, Alin M Elena, Neil L Allan

J Mol Graph Model· December 2023

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Fast-ion conduction and local environments in BIMEVOX.
Harry J Stroud, Chris E Mohn, Jean-Alexis Hernandez, Neil L Allan

Philos Trans A Math Phys Eng Sci· November 2021

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Cooperative excitations in superionic PbF.
Chris E Mohn, Marcin Krynski, Walter Kob, Neil L Allan

Philos Trans A Math Phys Eng Sci· November 2021

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Predicted strong spin-phonon interactions in Li-doped diamond.
Francesco S Gentile, William C Mackrodt, Neil L Allan, Roberto Dovesi

Phys Chem Chem Phys· September 2020

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Ab initio study of negative electron affinity from light metals on the oxygen-terminated diamond (1 1 1) surface.
Michael C James, Paul W May, Neil L Allan

J Phys Condens Matter· July 2019

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Graphene and novel graphitic ZnO and ZnS nanofilms: the energy landscape, non-stoichiometry and water dissociation.
Sergio Conejeros, Neil L Allan, Frederik Claeyssens, Judy N Hart

Nanoscale Adv· May 2019

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Adventures in boron chemistry - the prediction of novel ultra-flexible boron oxide frameworks.
Neil L Allan, Harvey J A Dale, Judy N Hart, Frederik Claeyssens

Faraday Discuss· October 2018

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A theoretical study of substitutional boron-nitrogen clusters in diamond.
Alex Croot, M Zamir Othman, Sergio Conejeros, Neil A Fox, Neil L Allan

J Phys Condens Matter· October 2018

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Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study.
Michael C James, Alex Croot, Paul W May, Neil L Allan

J Phys Condens Matter· June 2018

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Dynamics of organizational culture: Individual beliefs vs. social conformity.
Christos Ellinas, Neil Allan, Anders Johansson

PLoS One· October 2017

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Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics.
Mat Tolladay, Dmitry Ivanov, Neil L Allan, Fabrizio Scarpa

Nanotechnology· September 2017

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How Robust Is Your Project? From Local Failures to Global Catastrophes: A Complex Networks Approach to Project Systemic Risk.
Christos Ellinas, Neil Allan, Christopher Durugbo, Anders Johansson

PLoS One· June 2016

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Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.
Adam Archer, Henry R Foxhall, Neil L Allan, David S D Gunn, John H Harding

J Phys Condens Matter· December 2014

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GaP-ZnS solid solutions: Semiconductors for efficient visible light absorption and emission.
Judy N Hart, Neil L Allan

Adv Mater· June 2013

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Monte Carlo simulation and free energies of mixed oxide nanoparticles.
John A Purton, Stephen C Parker, Neil L Allan

Phys Chem Chem Phys· May 2013

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Improving density functional theory for crystal polymorph energetics.
Christopher R Taylor, Peter J Bygrave, Judy N Hart, Neil L Allan, Frederick R Manby

Phys Chem Chem Phys· June 2012

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Resuscitation of the written word: meeting the standard for cardiac arrest documentation.
Neil Allan, Dominic Bell, Alison Pittard

Clin Med (Lond)· August 2011

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Solvation of Ti(IV) in aqueous solution under ambient and supercritical conditions.
Jelle van Sijl, Neil L Allan, Gareth R Davies, Wim van Westrenen

Phys Chem Chem Phys· April 2011

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Predicting crystal structures ab initio: group 14 nitrides and phosphides.
Judy N Hart, Neil L Allan, Frederik Claeyssens

Phys Chem Chem Phys· August 2010

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Simplified Monte Carlo simulations of chemical vapour deposition diamond growth.
Paul W May, Neil L Allan, Michael N R Ashfold, James C Richley, Yuri A Mankelevich

J Phys Condens Matter· September 2009

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Ultrathin oxide films and heterojunctions: CaO layers on BaO and SrO.
Chris E Mohn, Neil L Allan, John H Harding

Phys Chem Chem Phys· May 2009

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Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration.
Jabir H A Al-Fahemi, David L Cooper, Neil L Allan

J Mol Graph Model· October 2007

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Modeling of wetting: a study of nanowetting at rough and heterogeneous surfaces.
Mathias Lundgren, Neil L Allan, Terence Cosgrove

Langmuir· January 2007

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