المؤلفون: Kavanagh, Seán R., Squires, Alexander G., Nicolson, Adair, Mosquera-Lois, Irea, Ganose, Alex M., Zhu, Bonan, Brlec, Katarina, Walsh, Aron, Scanlon, David O.

المصدر: Journal of Open Source Software (2024), 9(96), 6433

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2403.08012

المؤلفون: Hu, Ji, Squires, Alexander G., Kondek, Jędrzej, Johnson, Michael J., Youd, Arthur B., Vadhva, Pooja, Paul, Partha P., Withers, Philip J., Di Michiel, Marco, Keeble, Dean S., Hansen, Michael Ryan, Scanlon, David O., Rettie, Alexander J. E.

المساهمون: Faraday Institution, Engineering and Physical Sciences Research Council, Diamond Light Source

المصدر: Journal of Materials Chemistry A ; ISSN 2050-7488 2050-7496

الاتاحة: https://doi.org/10.1039/d4ta04347b
http://pubs.rsc.org/en/content/articlepdf/2025/TA/D4TA04347B

المؤلفون: Coles, Samuel W., Falkowski, Viktoria, Geddes, Harry S., Pérez, Gabriel E., Booth, Samuel G., Squires, Alexander G., O'Rourke, Conn, McColl, Kit, Goodwin, Andrew L., Cussen, Serena A., Clarke, Simon J., Islam, M. Saiful, Morgan, Benjamin J.

مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Statistical Mechanics

URL الوصول: http://arxiv.org/abs/2212.13485

المؤلفون: Legein, Christophe, Morgan, Benjamin, J, Squires, Alexander, G, Body, Monique, Li, Wei, Burbano, Mario, Salanne, Mathieu, Charpentier, Thibault, Borkiewicz, Olaf, J, Dambournet, Damien

المساهمون: Institut des Molécules et Matériaux du Mans (IMMM), Le Mans Université (UM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), University of Bath Bath, University of Birmingham Birmingham, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (DRF) (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Structure et Dynamique par Résonance Magnétique (LCF) (LSDRM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (DRF) (IRAMIS), Argonne National Laboratory Lemont (ANL), The work done at the Advanced Photon Source, an Office of Science User Facility operated for the U.S. department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. C.L. and D.D. wish to thank the French fluorine network for continuous support. We thank Madhu Channabasappa for assistance in Rietveld analysis. B.J.M. acknowledges support from the Royal Society (Grant Nos. UF130329 and URF/R/191006). B.J.M. and A.G.S. acknowledge support from the Faraday Institution (FIRG016 and FIRG017). T.C. acknowledges support from the TGCC (VASP NMR calculations) with access to the HPC resources of under the allocation DARI-A0070906303 (2019) attributed by GENCI (Grand Equipement National de Calcul Intensif). We are grateful to the UK Materials and Molecular ModellingHub for computational resources, which is partially funded by EPSRC (EP/P020194/1). This research made use of the Balena High Performance Computing (HPC) Service at the University of Bath. Part of the computations presented in this work has been carried out at the Centre Régional de Calcul Intensif des Pays de la Loire (CCIPL), financed by the French Research Ministry, the Région Pays de la Loire, and Nantes University. CCIPL is thanked for the CASTEP license financial support.

المصدر: ISSN: 0002-7863.

مصطلحات موضوعية: heteroanionic materials, oxyfluorides, correlated disorder, genetic-algorithm structure prediction, simulated 19F NMR spectra, 19F NMR transformation function, lithium intercalation, [CHIM]Chemical Sciences

Relation: hal-04676801; https://hal.science/hal-04676801; https://hal.science/hal-04676801/document; https://hal.science/hal-04676801/file/J.%20Am.%20Chem.%20Soc.%202024,%20146,%2021889%E2%88%9221902.pdf; CHEMRXIV: 10.26434/chemrxiv-2024-8dfgq-v2

الاتاحة: https://hal.science/hal-04676801
https://hal.science/hal-04676801/document
https://hal.science/hal-04676801/file/J.%20Am.%20Chem.%20Soc.%202024,%20146,%2021889%E2%88%9221902.pdf
https://doi.org/10.1021/jacs.4c06304

المؤلفون: Kavanagh, Seán R, Squires, Alexander G, Nicolson, Adair, Mosquera-Lois, Irea, Ganose, Alex M, Zhu, Bonan, Brlec, Katarina, Walsh, Aron, Scanlon, David O

المصدر: Journal of Open Source Software , 9 (96) , Article 6433. (2024)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10191270/1/10.21105.joss.06433.pdf; https://discovery.ucl.ac.uk/id/eprint/10191270/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10191270/1/10.21105.joss.06433.pdf
https://discovery.ucl.ac.uk/id/eprint/10191270/

المؤلفون: McCluskey, Andrew R, Squires, Alexander G, Dunn, Josh, Coles, Samuel W., Morgan, Benjamin J

المصدر: McCluskey , A R , Squires , A G , Dunn , J , Coles , S W & Morgan , B J 2024 , ' Kinisi : Bayesian analysis of mass transport from molecular dynamics simulations ' , Journal of Open Source Software , vol. 9 , no. 94 , pp. 1-3 . https://doi.org/10.21105/joss.05984

وصف الملف: application/pdf

Relation: https://research-information.bris.ac.uk/en/publications/a5e0da1d-11b6-4530-97fc-00fcfb8ce06a

الاتاحة: https://hdl.handle.net/1983/a5e0da1d-11b6-4530-97fc-00fcfb8ce06a
https://research-information.bris.ac.uk/en/publications/a5e0da1d-11b6-4530-97fc-00fcfb8ce06a
https://doi.org/10.21105/joss.05984
https://research-information.bris.ac.uk/ws/files/388421596/10.21105.joss.05984.pdf

المؤلفون: Murdock, Beth E., Cen, Jiayi, Squires, Alexander G., Kavanagh, Seán R., Scanlon, David O., Zhang, Li, Tapia‐Ruiz, Nuria

المساهمون: Engineering and Physical Sciences Research Council, Faraday Institution, Leverhulme Trust

المصدر: Advanced Materials ; volume 36, issue 32 ; ISSN 0935-9648 1521-4095

الاتاحة: http://dx.doi.org/10.1002/adma.202400343
https://onlinelibrary.wiley.com/doi/pdf/10.1002/adma.202400343

المؤلفون: Squires, Alexander G., Ganeshkumar, Lavan, Savory, Christopher N., Kavanagh, Seán R., Scanlon, David O.

المساهمون: Engineering and Physical Sciences Research Council, Faraday Institution, University College London

المصدر: ACS Energy Letters ; volume 9, issue 8, page 4180-4187 ; ISSN 2380-8195 2380-8195

الاتاحة: http://dx.doi.org/10.1021/acsenergylett.4c01307
https://pubs.acs.org/doi/pdf/10.1021/acsenergylett.4c01307

المؤلفون: McCluskey, Andrew R, Squires, Alexander G, Dunn, Josh, Coles, Samuel W, Morgan, Benjamin J

المصدر: McCluskey , A R , Squires , A G , Dunn , J , Coles , S W & Morgan , B J 2023 , ' Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation ' , Royal Society of Chemistry Solid State Chemistry Group Christmas Meeting 2023 , Edinburgh , United Kingdom , 18/12/23 - 19/12/23 .

وصف الملف: application/pdf

Relation: https://research-information.bris.ac.uk/en/publications/f0b0ccd6-ecb3-476a-883d-7dd0e3776099

الاتاحة: https://hdl.handle.net/1983/f0b0ccd6-ecb3-476a-883d-7dd0e3776099
https://research-information.bris.ac.uk/en/publications/f0b0ccd6-ecb3-476a-883d-7dd0e3776099
https://research-information.bris.ac.uk/ws/files/384118878/poster.pdf
https://sscg2023.wixsite.com/xmas

المؤلفون: Coles, Samuel W., Falkowski, Viktoria, Geddes, Harry, Pérez, Gabriel E., Booth, Samuel, Squires, Alexander G., O'Rourke, Conn, McColl, Kit, Goodwin, Andrew L., Cussen, Serena A., Clarke, Simon, Islam, Saiful, Morgan, Benjamin J.

وصف الملف: text

Relation: https://eprints.soton.ac.uk/488549/1/d2ta10037a.pdf; Coles, Samuel W., Falkowski, Viktoria, Geddes, Harry, Pérez, Gabriel E., Booth, Samuel, Squires, Alexander G., O'Rourke, Conn, McColl, Kit, Goodwin, Andrew L., Cussen, Serena A., Clarke, Simon, Islam, Saiful and Morgan, Benjamin J. (2023) Anion-polarisation-directed short-range-order in antiperovskite Li2FeSO. Journal of Materials Chemistry A, 11. (doi:10.1039/d2ta10037a ).

الاتاحة: https://eprints.soton.ac.uk/488549/
https://eprints.soton.ac.uk/488549/1/d2ta10037a.pdf

المؤلفون: Squires, Alexander G, Scanlon, David O

المصدر: Journal of Materials Chemistry A , 11 (25) pp. 13765-13773. (2023)

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/10172605/1/d3ta02088f.pdf; https://discovery.ucl.ac.uk/id/eprint/10172605/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10172605/1/d3ta02088f.pdf
https://discovery.ucl.ac.uk/id/eprint/10172605/

المؤلفون: Nicolson, Adair, Breternitz, Joachim, Kavanagh, Seán R, Tomm, Yvonne, Morita, Kazuki, Squires, Alexander G, Tovar, Michael, Walsh, Aron, Schorr, Susan, Scanlon, David O

المصدر: Journal of the American Chemical Society (2023) (In press).

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10171771/1/jacs.2c13336.pdf; https://discovery.ucl.ac.uk/id/eprint/10171771/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10171771/1/jacs.2c13336.pdf
https://discovery.ucl.ac.uk/id/eprint/10171771/

المؤلفون: Squires, Alexander G, Scanlon, David O, Morgan, Benjamin J

المصدر: The Journal of Open Source Software , 8 (82) , Article 4962. (2023)

مصطلحات موضوعية: materials modelling, materials physics, materials chemistry, thermodynamics

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/10168029/1/10.21105.joss.04962.pdf; https://discovery.ucl.ac.uk/id/eprint/10168029/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10168029/1/10.21105.joss.04962.pdf
https://discovery.ucl.ac.uk/id/eprint/10168029/

المؤلفون: Cen, Jiayi, Zhu, Bonan, Kavanagh, Seán R, Squires, Alexander G, Scanlon, David O

المصدر: Journal of Materials Chemistry A (2023) (In press).

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/10168889/1/d3ta00532a.pdf; https://discovery.ucl.ac.uk/id/eprint/10168889/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10168889/1/d3ta00532a.pdf
https://discovery.ucl.ac.uk/id/eprint/10168889/

المؤلفون: Cen, Jiayi, Zhu, Bonan, Kavanagh, Seán R., Squires, Alexander G., Scanlon, David O.

المساهمون: Faraday Institution, Engineering and Physical Sciences Research Council

المصدر: Journal of Materials Chemistry A ; volume 11, issue 25, page 13353-13370 ; ISSN 2050-7488 2050-7496

الاتاحة: http://dx.doi.org/10.1039/d3ta00532a
http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA00532A

المؤلفون: Murdock, Beth E., Cen, Jiayi, Squires, Alexander G., Kavanagh, Seán R., Scanlon, David O., Zhang, Li, Tapia‐Ruiz, Nuria

مصطلحات الفهرس: Journal Article, PeerReviewed

URL: https://eprints.lancs.ac.uk/id/eprint/218991/
https://eprints.lancs.ac.uk/id/eprint/218991

المؤلفون: Nicolson, Adair, Breternitz, Joachim, Kavanagh, Seán R., Tomm, Yvonne, Morita, Kazuki, Squires, Alexander G., Tovar, Michael, Schorr, Susan, Walsh, Aron, Scanlon, O. David

Relation: https://doi.org/10.5281/zenodo.7276404; https://doi.org/10.5281/zenodo.7276405; oai:zenodo.org:7276405

الاتاحة: https://doi.org/10.5281/zenodo.7276405

المؤلفون: McColl, Kit, House, Robert A., Rees, Gregory J., Squires, Alexander G., Coles, Samuel W., Bruce, Peter G., Morgan, Benjamin J., Islam, M. Saiful

المساهمون: RCUK | Engineering and Physical Sciences Research Council, RCUK | Science and Technology Facilities Council, Royal Society, Diamond Light Source

المصدر: Nature Communications ; volume 13, issue 1 ; ISSN 2041-1723

الاتاحة: http://dx.doi.org/10.1038/s41467-022-32983-w
https://www.nature.com/articles/s41467-022-32983-w.pdf
https://www.nature.com/articles/s41467-022-32983-w

المؤلفون: Squires, Alexander G., Davies, Daniel W., Kim, Sunghyun, Scanlon, David O., Walsh, Aron, Morgan, Benjamin J.

المساهمون: Royal Society, Faraday Institution, Engineering and Physical Sciences Research Council, European Research Council, ARCHER Service

المصدر: Physical Review Materials ; volume 6, issue 8 ; ISSN 2475-9953

الاتاحة: http://dx.doi.org/10.1103/physrevmaterials.6.085401
https://link.aps.org/article/10.1103/PhysRevMaterials.6.085401
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevMaterials.6.085401/fulltext

المؤلفون: Murdock, Beth E., Cen, Jiayi, Squires, Alexander G., Kavanagh, Seán R., Scanlon, David O., Zhang, Li, Tapia‐Ruiz, Nuria

المصدر: Advanced Materials; 8/8/2024, Vol. 36 Issue 32, p1-15, 15p