نتائج البحث - "Probert MIJ"

Relation: urn:ISSN:0021-9606; J Chem Phys; http://purl.org/net/epubs/series/1290; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/59351518

الاتاحة: http://purl.org/net/epubs/work/59351518

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4

Academic Journal

Reproducibility in density functional theory calculations of solids

المؤلفون: Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, De Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dułak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, W, Probert, MIJ, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, Van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X, Cottenier, S

Relation: https://ora.ox.ac.uk/objects/uuid:91992619-cc18-40c3-a35a-7c69b0b6ce36; https://doi.org/10.1126/science.aad3000

الاتاحة: https://doi.org/10.1126/science.aad3000
https://ora.ox.ac.uk/objects/uuid:91992619-cc18-40c3-a35a-7c69b0b6ce36

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5

Academic Journal

Materials and Molecular Modeling at the Exascale

المؤلفون: Keal TW, Elena A, Sokol AA, Stoneham K, Probert MIJ, Cucinotta CS, Willock DJ, Logsdail AJ, Zen A, Hasnip PJ, Bush IJ, Watkins M, Alfe D, Skylaris C, Curchod BFE, Cai Q, Woodley SM

Relation: urn:ISSN:1521-9615; Comp Sci Eng; http://purl.org/net/epubs/series/1428; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/52007132

الاتاحة: http://purl.org/net/epubs/work/52007132

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6

Academic Journal

Experimental and density functional study of Mn doped Bi 2 Te 3 topological insulator

المؤلفون: Ghasemi, A, Kepaptsoglou, D, Figueroa, AI, Naydenov, GA, Hasnip, PJ, Probert, MIJ, Ramasse, Q, van der Laan, G, Hesjedal, T, Lazarov, VK

وصف الملف: text

Relation: https://eprints.whiterose.ac.uk/129333/1/1.4971354.pdf; Ghasemi, A, Kepaptsoglou, D, Figueroa, AI et al. (7 more authors) (2016) Experimental and density functional study of Mn doped Bi 2 Te 3 topological insulator. APL Materials, 4 (12). 126103. ISSN 2166-532X

الاتاحة: https://eprints.whiterose.ac.uk/129333/
https://eprints.whiterose.ac.uk/129333/1/1.4971354.pdf

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7

Academic Journal

Quantum simulation of low-temperature metallic liquid hydrogen

المؤلفون: Chen, J, Li, X-Z, Zhang, Q, Probert, MIJ, Pickard, CJ, Needs, RJ, Michaelides, A, Wang, E

المصدر: Nature communications , 4 , Article 2064. (2013)

مصطلحات موضوعية: Physical sciences, Fluids and plasma physics

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/1381559/1/Pickard_ncomms3064.pdf; https://discovery.ucl.ac.uk/id/eprint/1381559/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1381559/1/Pickard_ncomms3064.pdf
https://discovery.ucl.ac.uk/id/eprint/1381559/

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8

Academic Journal

Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces

المؤلفون: Li, XZ, Probert, MIJ, Alavi, A, Michaelides, A

المصدر: PHYS REV LETT , 104 (6) , Article 066102. (2010)

مصطلحات موضوعية: PARTIAL DISSOCIATION, PRINCIPLES, MECHANISM, PRESSURE, PLATINUM, HYDROGEN, RU(0001), ICE

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/121522/1/121522.pdf; https://discovery.ucl.ac.uk/id/eprint/121522/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/121522/1/121522.pdf
https://discovery.ucl.ac.uk/id/eprint/121522/

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9

Academic Journal

Off-the-shelf DFT-DISPersion methods: Are they now 'on-trend' for organic molecular crystals?

المؤلفون: Geatches, D, Rosbottom, I, Marchese Robinson, RL, Byrne, P, Hasnip, P, Probert, MIJ, Jochym, D, Maloney, A, Roberts, KJ

وصف الملف: text

Relation: https://eprints.whiterose.ac.uk/150384/7/JCP19-AR-01568_REV1.pdf; Geatches, D, Rosbottom, I, Marchese Robinson, RL orcid.org/0000-0001-7648-8645 et al. (6 more authors) (2019) Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals? Journal of Chemical Physics, 151 (4). 044106. ISSN 0021-9606

الاتاحة: https://eprints.whiterose.ac.uk/150384/
https://eprints.whiterose.ac.uk/150384/7/JCP19-AR-01568_REV1.pdf

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10

Academic Journal

Off-the-shelf DFT-DISPersion methods: Are they now 'on-trend' for organic molecular crystals?

المؤلفون: Geatches D, Rosbottom I, Marchese Robinson RL, Byrne P, Hasnip P, Probert MIJ, Jochym D, Maloney A, Roberts KJ

Relation: urn:ISSN:0021-9606; J Chem Phys; http://purl.org/net/epubs/series/1290; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/43704707

الاتاحة: http://purl.org/net/epubs/work/43704707

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11

Academic Journal

Reproducibility in density functional theory calculations of solids

المؤلفون: Lejaeghere, Kurt, Bihlmayer, G, Bjorkman, T, Blaha, P, Blugel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dulak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Granas, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iusan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Kucukbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordstrom, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, Ward, Probert, MIJ, Refson, K, Richter, M, Rignanese, GM, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunstrom, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, MJ, Van Speybroeck, Veronique, Wills, JM, Yates, JR, Zhang, GX, Cottenier, Stefaan

المصدر: SCIENCE ; ISSN: 0036-8075

مصطلحات موضوعية: Physics and Astronomy, REGULAR APPROXIMATIONS, AUGMENTED-WAVE METHOD, GENERALIZED-GRADIENT APPROXIMATION, PSEUDOPOTENTIALS, SILICON, STATE, 1ST-PRINCIPLES, CRYSTALS, SCIENCE, ENERGY

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/7191263; http://hdl.handle.net/1854/LU-7191263; http://dx.doi.org/10.1126/science.aad3000; https://biblio.ugent.be/publication/7191263/file/7191344

الاتاحة: https://biblio.ugent.be/publication/7191263
http://hdl.handle.net/1854/LU-7191263
https://doi.org/10.1126/science.aad3000
https://biblio.ugent.be/publication/7191263/file/7191344

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12

Academic Journal

Reproducibility in density functional theory calculations of solids

المؤلفون: Lejaeghere K, Bihlmayer G, Bjorkman T, Blaha P, Blugel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Du ak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Granas O, Gross EKU, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NAW, Iu an D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Kucukbenli E, Kvashnin YO, Locht ILM, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordstrom L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MIJ, Refson K, Richter M, Rignanese G, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunstrom P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang G, Cottenier S

Relation: urn:ISSN:0036-8075; Science; http://purl.org/net/epubs/series/1252; ISIS (1984- ); Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/24802597

الاتاحة: http://purl.org/net/epubs/work/24802597

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13

Conference

Band Parallelism in CASTEP: Scaling to More Than 1000 Cores

المؤلفون: Hasnip PJ, Probert MIJ, Refson K, Plummer M, Ashworth M

Relation: Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; CSE - High End Computing; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/51713; http://www.cug.org/5-publications/proceedings_attendee_lists/CUG09CD/S09_Proceedings/pages/authors/16-18Thursday/16C-830-Ashworth/hasnip_ashworth_paper.pdf

الاتاحة: http://purl.org/net/epubs/work/51713
http://www.cug.org/5-publications/proceedings_attendee_lists/CUG09CD/S09_Proceedings/pages/authors/16-18Thursday/16C-830-Ashworth/hasnip_ashworth_paper.pdf

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14

Academic Journal

Density functional theory in the solid state

المؤلفون: Hasnip PJ, Refson K, Probert MIJ, Yates JR, Clark SJ, Pickard CJ

Relation: urn:ISSN:1471-2962; Philos T Roy Soc A; http://purl.org/net/epubs/series/1181; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); Scientific Computing - Theoretical and Computational Physics; http://purl.org/net/epubs/work/11597726

الاتاحة: http://purl.org/net/epubs/work/11597726

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