Authors: Anisimov VI, Oganov AR, Korotin DM, Novoselov DY, Shorikov AO, Belozerov AS

Subject Terms: covalency, ionicity, density functional theory, first-principles

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/58104167

Availability: http://purl.org/net/epubs/work/58104167

Authors: Khan N, De la Peña-Seaman O, Heid R, Voneshen D, Said AH, Bauer A, Konrad T, Merz M, Wolf T, Pfleiderer C, Weber F

Subject Terms: nonresonant inelastic x-ray scattering, electron-phonon coupling, inelastic neutron scattering, helimagnets, density functional theory, nesting, phonons, single crystal materials

Relation: urn:ISSN:2469-9969; Phys Rev B; http://purl.org/net/epubs/series/1196; Science and Technology Facilities Council (2007- ); ISIS (1984- ); ISIS - MERLIN; http://purl.org/net/epubs/work/58251665

Availability: http://purl.org/net/epubs/work/58251665

Authors: Goel P, Gupta MK, Kumar S, Mittal R, Roy AP, Bansal D, Le MD, Shukla R, Achary SN, Mukhopadhyay S, Tyagi AK, Chaplot SL

Subject Terms: Raman spectroscopy, energy applications, energy materials, polycrystalline materials, density functional theory, molecular dynamics, time-of-flight neutron spectroscopy

Relation: urn:ISSN:2475-9953; Phys Rev Materials; http://purl.org/net/epubs/series/36701209; Science and Technology Facilities Council (2007- ); ISIS (1984- ); ISIS - NIMROD; ISIS - SANDALS; http://purl.org/net/epubs/work/55011203

Availability: http://purl.org/net/epubs/work/55011203

Authors: Duff AI, Sakidja R, Walker HC, Ewings RA, Voneshen D

Subject Terms: modified embedded atom method, interatomic potentials, thermal expansion, radial distribution functions, elastic constants, density functional theory, phonon dispersion, Python workflow

Relation: urn:ISSN:0010-4655; Comp Phys Commun; http://purl.org/net/epubs/series/1426; Science and Technology Facilities Council (2007- ); ISIS (1984- ); http://purl.org/net/epubs/work/55008783

Availability: http://purl.org/net/epubs/work/55008783

Authors: Parker SF, Cavaye H, Callear SK

Subject Terms: Raman spectroscopy, caesium hydrogen sulfate, inelastic neutron scattering, density functional theory, neutron diffraction

Relation: urn:ISSN:1420-3049; Molecules; http://purl.org/net/epubs/series/48556601; ISIS (1984- ); ISIS - MAPS; ISIS - SANDALS; ISIS - TOSCA; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/45436751

Availability: http://purl.org/net/epubs/work/45436751

Authors: De Fusco GC, Pisani L, Montanari B, Harrison NM

Subject Terms: Materials, density functional theory, organic magnet, antiferromagnetic materials, magnetic semiconductor, spin polarised transport

Relation: urn:ISSN:2469-9969; Phys Rev B; http://purl.org/net/epubs/series/1196; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/49720; http://purl.org/net/epubs/manifestation/3263/vtcne_prb09.pdf

Availability: http://purl.org/net/epubs/work/49720
http://purl.org/net/epubs/manifestation/3263/vtcne_prb09.pdf

Authors: Geatches DL, Metz S, Mueller DN, Wilcox J

Subject Terms: perovskites, density functional theory, electronic structure, LaCoxFe1-xO3, spin states

Relation: urn:ISSN:1521-3951; Phys Status Solidi B; http://purl.org/net/epubs/series/1192; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); Scientific Computing - Computational Chemistry; http://purl.org/net/epubs/work/29545171

Availability: http://purl.org/net/epubs/work/29545171

Authors: Liborio LM, Bailey CL, Mallia G, Tomic S, Harrison NM

Subject Terms: density functional theory, aluminium compounds, copper compounds, crystal defects, energy gap, photoluminescence, ternary semiconductors, wide band gap semiconductors

Relation: urn:ISSN:0021-8979; J Appl Phys; http://purl.org/net/epubs/series/1534; Computational Science and Engineering ( -2012); Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/54694

Availability: http://purl.org/net/epubs/work/54694

Authors: Milman V, Refson K, Clark S, Pickard C, Yates J, Gao S, Hasnip P, Probert M, Perlov A, Segall M

Subject Terms: Materials, Physics, density functional theory, Chemistry, electron energy loss spectroscopy

Relation: urn:ISSN:0166-1280; J Mol Struct (Theochem); http://purl.org/net/epubs/series/1576; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/52734

Availability: http://purl.org/net/epubs/work/52734

Authors: Pisani L, Montanari B, Harrison NM

Subject Terms: polymorphism, ferromagnetic materials, Materials, density functional theory, crystal structure

Relation: urn:ISSN:2469-9969; Phys Rev B; http://purl.org/net/epubs/series/1196; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/51207

Availability: http://purl.org/net/epubs/work/51207

Authors: Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NM

Subject Terms: Physics, density functional theory, aluminium fluoride

Relation: IOP Conf Ser; http://purl.org/net/epubs/series/1649; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/50134

Availability: http://purl.org/net/epubs/work/50134

Authors: Pisani L, Montanari B, Harrison NM

Subject Terms: graphene, Physics, density functional theory, B3LYP, organic magnet

Relation: urn:ISSN:1367-2630; New J Phys; http://purl.org/net/epubs/series/1160; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/49717

Availability: http://purl.org/net/epubs/work/49717

Authors: Refson K

Subject Terms: density-functional theory, Physics, 63.20, IXS

Relation: urn:ISSN:0031-9007; Phys Rev Lett; http://purl.org/net/epubs/series/1200; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/49554

Availability: http://purl.org/net/epubs/work/49554

Authors: Balan E, Refson K, Blanchard M, Delattre S, Lazzeri M, Ingrin J, Mauri F, Wright K, Winkler B

Subject Terms: OH groups, density-functional theory, spectroscopy

Relation: urn:ISSN:0003-004X; Am Miner; http://purl.org/net/epubs/series/1336; Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/43208

Availability: http://purl.org/net/epubs/work/43208

Authors: Montanari B, Harrison NM

Subject Terms: Materials, phase transition, phonons, TiO2, density functional theory, titania, rutile, vibrations, ferroelectric

Relation: urn:ISSN:0009-2614; Chem Phys Lett; http://purl.org/net/epubs/series/1408; Council for the Central Laboratory of the Research Councils (1994-2007); Computational Science and Engineering ( -2012); CSE - Computational Materials Science Group; http://purl.org/net/epubs/work/52854

Availability: http://purl.org/net/epubs/work/52854

Authors: Lovell A

Subject Terms: Neutron scattering, Physics, Hydrogen storage, Graphite intercalation compounds, Density functional theory, Thermogravimetry, Physisorption, Materials, ISIS 2008

Relation: ISIS (1984- ); ISIS - IRIS; ISIS - POLARIS; ISIS - TOSCA; ISIS - Theory; Science and Technology Facilities Council (2007- ); http://purl.org/net/epubs/work/43454; http://purl.org/net/epubs/manifestation/2258/artthesis_corrected%20030108.pdf

Availability: http://purl.org/net/epubs/work/43454
http://purl.org/net/epubs/manifestation/2258/artthesis_corrected%20030108.pdf