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HetSys Publications and Articles

Papers and articles written or contributed to by HetSys students are below.

If you have an article or paper that you want to add please hetsys@warwick.ac.uk

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2023

 
Blow K E, Whale T F, Quigley D, Sosso G C,
"Understanding the Impact of Ammonium Ion Substitutions on Heterogeneous Ice Nucleation",
Faraday Discussions, Advance Article (2023).
DOI: 10.1039/D3FD00097D

Blow K E, Tribello G A, Sosso, G C, Quigley, D,
"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation",
Journal of Chemical Physics, 158, 22, 224102 (2023).
DOI: 10.1063/5.0152343Link opens in a new window

Fakhoury Z, Sosso G C, Habershon S,
"Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks",
Journal of Chemical Information and Modeling, 63, 7, 2181-2195 (2023).
DOI: 10.1021/acs.jcim.3c00023

Westermayr J, Gilkes J, Barrett R, Maurer R.J,
"High-throughput property-driven generative design of functional organic molecules",
Nature Computational Science 3, 2, 139-148 (2023).
DOI: 10.1038/s43588-022-00391-1

Ismail I, Chaudhuri S, Morgan D, Woodgate C D, Fakhoury Z, Targett J M, Pilgrim C, Maino C,
"Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science" (2023).
DOI: 10.48550/arXiv.2310.13514
Sprittles J E, Liu J, Lockerby D A, Grafke T,
"Rogue nanowaves: A route to film rupture",
Phys. Rev. Fluids 8, L092001 (2023).
DOI: 10.1103/PhysRevFluids.8.L092001
Liu J, Zhao C, Lockerby D A, Sprittles J E,
"Thermal capillary waves on bounded nanoscale thin films",
Physical Review E, 107, 1, 15105 (2023).
DOI: 10.1103/PhysRevE.107.015105
Rajkumar A, Brommer P, Figiel Ł,
"An extensible density-biasing approach for molecular simulations of multicomponent block copolymers",
Soft Matter, 19, 8, 1569-1585 (2023).
DOI: 10.1039/d2sm01516a

Woodgate C D, Patrick C E, Lewis L H, Staunton J B,
"Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)",
J. Appl. Phys. 134, 163905 (2023)
DOI: 10.1063/5.0169752

Woodgate C D, Staunton Julie B,
"Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW",
Physical Review Materials, 7, 1, 13801 (2023).
DOI:
10.1103/PhysRevMaterials.7.013801
Woodgate C D, Hedlund D, Lewis L H, Staunton J B,
"Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi",
Physical Review Materials, 7, 5, 53801 (2023). Featured Article
DOI: 10.1103/PhysRevMaterials.7.053801

2022

Allen C, Bartók A P,
"Optimal data generation for machine learned interatomic potentials",
Machine Learning: Science and Technology, 3, 4, 45031 (2022).
DOI: 10.1088/2632-2153/ac9ae7
Ismail I, Chantreau Majerus R, Habershon S,
"Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities",
Journal of Physical Chemistry A, 126, 40, 7051-7069 (2022).
DOI: 10.1021/acs.jpca.2c06408
Ismail I, Robertson C, Habershon S,
"Successes and challenges in using machine-learned activation energies in kinetic simulations",
Journal of Chemical Physics, 157, 1, 14109 (2022).
DOI: 10.1063/5.0096027
Zhao C, Liu J, Lockerby D A, Sprittles J E,
"Fluctuation-driven dynamics in nanoscale thin-film flows: Physical insights from numerical investigations",
Physical Review Fluids, 7, 2, 24203 (2022).
DOI: 10.1103/PhysRevFluids.7.024203
Barnard T, Tseng S, Darby J P, Bartók A P, Broo A, Sosso G C,
"Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor",
Molecular Systems Design and Engineering, 3, 300-315, (2022).
DOI: 10.1039/d2me00149g
Woodgate C D, Staunton J B,
"Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling",
Physical Review B, 105, 11, 115124 (2022).
DOI: 10.1103/PhysRevB.105.115124

2021

Blow K E, Quigley D, Sosso G C,
"The seven deadly sins: When computing crystal nucleation rates, the devil is in the details",
Journal of Chemical Physics, 155, 4, 40901 (2021).
DOI: 10.1063/5.0055248
Marchant G A, Woodgate C D, Patrick C E, Staunton J B,
"Ab initio calculations of the phase behavior and subsequent magnetostriction of Fe1−xGax within the disordered local moment picture",
Phys. Rev. B 103, 094414 (2021)
DOI: 10.1103/PhysRevB.103.094414