المؤلفون: Ratcliff, Laura^Aff1

المساهمون: Ratcliff, Laura^Aff2

المصدر: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory. :45-58

المؤلفون: Ratcliff, Laura^Aff1

المساهمون: Ratcliff, Laura^Aff2

المصدر: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory. :1-3

المؤلفون: Hill, Quintin, Skylaris, Chris-Kriton

المصدر: Proceedings: Mathematical, Physical and Engineering Sciences, 2009 Mar 01. 465(2103), 669-683.

URL الوصول: https://www.jstor.org/stable/30243321

المؤلفون: Ratcliff, Laura^Aff1

المساهمون: Ratcliff, Laura^Aff2

المصدر: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory. :115-116

المؤلفون: Duff, Kevin Kelsey

مصطلحات موضوعية: Titania, ONETEP, Anatase, Linear-scaling DFT, Gas-to-Liquid, NEB, Transition State Search, Cobalt, VASP, DFT, Fischer-Tropsch, Density Functional Theory, Plane-Wave DFT

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::83aad66ccbd1c431387444824187d043

المؤلفون: Linscott, Edward

مصطلحات موضوعية: haemocyanin, photosynthesis, metalloproteins, dynamical mean field theory, haem, ONETEP, oxygen evolving complex, hexahydrated transition metals, strong electronic correlation, manganese oxide, hemocyanin, heme, density functional theory, DFT+U

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3b9fa050038da2e897e73c8ba7bd71a1

المؤلفون: Tait, Edward William

مصطلحات موضوعية: Condensed Matter::Materials Science, Titanium Dioxide, EELS, ONETEP, Anatase, Surface Defect, Electron Energy Loss Spectroscopy, Defect, Formation Energy, LS-DFT, DFT, Linear Scaling, Density Functional Theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::145ea16962718300633614431ba16189

المؤلفون: Allen, Alice

مصطلحات موضوعية: Quantitative Biology::Biomolecules, Molecule Dynamics, ONETEP, Force Fields, Proteins, DFT

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a13f01e8391d896f6a333714647ef886

المؤلفون: Mones, L, Aarons, J, Probert, M I J, Hine, N D M, Ortner, C, Kermode, J R

مصطلحات موضوعية: ONETEP, CASTEP, ARCHER, eCSE

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1968f5b5de81d5e3f1fd60bb4762479d

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