Zobrazeno 1 - 10
of 90
pro vyhledávání: '"Deringer, VL"'
Autor:
Restle, TMF, Sedlmeier, C, Kirchhain, H, Klein, W, Raudaschl-Sieber, G, Deringer, VL, van Wüllen, L, Gasteiger, HA, Fässler, TF
Publikováno v:
Angewandte Chemie (International Ed. in English)
Solid electrolyte materials are crucial for the development of high‐energy‐density all‐solid‐state batteries (ASSB) using a nonflammable electrolyte. In order to retain a low lithium‐ion transfer resistance, fast lithium ion conducting soli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::054d35b24a90c7b116ce646bf1a7f509
https://doi.org/10.1002/anie.201914613
https://doi.org/10.1002/anie.201914613
Autor:
Deringer, VL, Csanyi, G
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine learning representation of the density-functional theory (DFT) potential-energy surface, such interatomic pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______109::a4cce438ffc52f9da3c814708cb516a1
https://www.repository.cam.ac.uk/handle/1810/262316
https://www.repository.cam.ac.uk/handle/1810/262316
Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO$_2$
Autor:
Deringer, VL, Csányi, G
Titanium dioxide (titania, TiO$_2$) is a widely studied material with diverse applications. Here, we explore how pairwise and many-body descriptions of van der Waals dispersion interactions perform in atomistic modeling of the two most important TiO$
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ed5b904e078f0b9b151e9d47d02d7f9
https://www.repository.cam.ac.uk/handle/1810/261104
https://www.repository.cam.ac.uk/handle/1810/261104
Publikováno v:
npj Computational Materials, Vol 5, Iss 1, Pp 1-9 (2019)
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for material simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial manual select
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::365cc7449eb8986dec6afeae0c9a329a
Understanding the thermal properties of disordered systems is of fundamental importance for condensed matter physics - and it is of great relevance for practical applications as well. The manufacturing of window glass, the performance degradation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b270734c81ffcdcb7353798573907fa
http://wrap.warwick.ac.uk/100416/1/WRAP-Understanding-the-thermal-properties-of-amorphous-solids-Sosso-2018.pdf
http://wrap.warwick.ac.uk/100416/1/WRAP-Understanding-the-thermal-properties-of-amorphous-solids-Sosso-2018.pdf
Autor:
Stephen R. Elliott, Miguel A. Caro, Gábor Csányi, Lars Pastewka, Anja Aarva, Volker L. Deringer, Tomi Laurila, Richard Jana
Publikováno v:
CHEMISTRY OF MATERIALS. 30(21):7438
Tetrahedral amorphous carbon (ta-C) is widely used for coatings because of its superior mechanical properties and has been suggested as an electrode material for detecting biomolecules. Despite extensive research, however, the complex atomic-scale st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87a73227e58cb2c4d1c778629b0bba9e
http://juuli.fi/Record/0332954618
http://juuli.fi/Record/0332954618
Autor:
Thomas du Toit DF; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K., Zhou Y; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K., Deringer VL; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Nov 06. Date of Electronic Publication: 2024 Nov 06.
Autor:
Maffettone PM; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk., Fletcher WJK; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk., Nicholas TC; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk., Deringer VL; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk., Allison JR; School of Biological Sciences, University of Auckland, 1142 Auckland, New Zealand., Smith LJ; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk., Goodwin AL; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk.
Publikováno v:
Faraday discussions [Faraday Discuss] 2024 Sep 11. Date of Electronic Publication: 2024 Sep 11.
Autor:
El-Machachi Z; UNIVERSITY OF OXFORD, Department of Chemistry, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND., Frantzov D; UNIVERSITY OF OXFORD, Department of Chemistry, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND., Nijamudheen A; UNIVERSITY OF OXFORD, Department of Chemistry, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND., Zarrouk T; Aalto University, Department of Chemistry and Materials Science, FINLAND., Caro MA; Aalto University, Department of Chemistry and Materials Science, FINLAND., Deringer VL; University of Oxford, Department of Chemistry, South Parks Road, OX1 3QR, Oxford, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
Publikováno v:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Aug 12, pp. e202410088. Date of Electronic Publication: 2024 Aug 12.
Autor:
Ben Mahmoud C; Department of Chemistry, University of Oxford, Oxford, UK., Gardner JLA; Department of Chemistry, University of Oxford, Oxford, UK., Deringer VL; Department of Chemistry, University of Oxford, Oxford, UK. volker.deringer@chem.ox.ac.uk.
Publikováno v:
Nature computational science [Nat Comput Sci] 2024 Jun; Vol. 4 (6), pp. 384-387.