Zobrazeno 1 - 8
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pro vyhledávání: '"Prentice JCA"'
Autor:
Prentice, JCA, Needs, RJ
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic systems us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80602f2f3e670ed309bbd7311146af30
This dataset contains the results of calculations conducted in order to study the effect of anharmonic effects on the structure of the neutral vacancy in diamond. It includes sampling of the Born-Oppenheimer surface with density functional theory, an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aeeb2e3bb78b09631be8842161ce59c
Autor:
Liu WC; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, United Kingdom., Prentice JCA; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, United Kingdom., Patrick CE; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, United Kingdom., Watt AAR; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, United Kingdom.
Publikováno v:
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2024 Jan 24; Vol. 16 (3), pp. 4150-4159. Date of Electronic Publication: 2024 Jan 10.
Autor:
Heckelmann I; Cavendish Laboratory, University of Cambridge, Cambridge, CB30HE, UK.; Institute for Quantum Electronics, ETH Zürich, 8093, Zurich, Switzerland., Lu Z; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, CB21EW, UK., Prentice JCA; Department of Materials, University of Oxford, Oxford, OX13PH, UK., Auras F; Cavendish Laboratory, University of Cambridge, Cambridge, CB30HE, UK.; Department of Synthetic Materials and Functional Devices, Max Planck Institute of Microstructure Physics, 06120, Halle, Germany., Ronson TK; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, CB21EW, UK., Friend RH; Cavendish Laboratory, University of Cambridge, Cambridge, CB30HE, UK., Nitschke JR; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, CB21EW, UK., Feldmann S; Cavendish Laboratory, University of Cambridge, Cambridge, CB30HE, UK.; Rowland Institute, Harvard University, Cambridge, MA 02142, USA.
Publikováno v:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2023 Mar 13; Vol. 62 (12), pp. e202216729. Date of Electronic Publication: 2023 Feb 08.
Autor:
Prentice JCA; Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Mar 08; Vol. 18 (3), pp. 1542-1554. Date of Electronic Publication: 2022 Feb 08.
Autor:
Prentice JCA; Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, U.K.; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, U.K., Mostofi AA; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, U.K.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2021 Aug 10; Vol. 17 (8), pp. 5214-5224. Date of Electronic Publication: 2021 Jul 22.
Autor:
Prentice JCA; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Aarons J; Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom., Womack JC; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Allen AEA; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Andrinopoulos L; Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Anton L; UKAEA, Culham Science Centre, Abingdon OX14 3DB, United Kingdom., Bell RA; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Bhandari A; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Bramley GA; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Charlton RJ; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Clements RJ; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Cole DJ; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom., Constantinescu G; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Corsetti F; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Dubois SM; Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium., Duff KKB; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Escartín JM; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Greco A; Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Hill Q; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Lee LP; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Linscott E; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., O'Regan DD; School of Physics, AMBER, and CRANN Institute, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland., Phipps MJS; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Ratcliff LE; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Serrano ÁR; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Tait EW; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Teobaldi G; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Vitale V; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Yeung N; Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom., Zuehlsdorff TJ; Chemistry and Chemical Biology, University of California Merced, Merced, California 95343, USA., Dziedzic J; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom., Haynes PD; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Hine NDM; Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom., Mostofi AA; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom., Payne MC; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom., Skylaris CK; School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2020 May 07; Vol. 152 (17), pp. 174111.
Autor:
Prentice JCA; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials , Imperial College London , London SW7 2AZ , United Kingdom., Charlton RJ; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials , Imperial College London , London SW7 2AZ , United Kingdom., Mostofi AA; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials , Imperial College London , London SW7 2AZ , United Kingdom., Haynes PD; Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials , Imperial College London , London SW7 2AZ , United Kingdom.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Jan 14; Vol. 16 (1), pp. 354-365. Date of Electronic Publication: 2019 Dec 06.