Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Steph-Yves V Louis"'
Publikováno v:
ACS Omega. 7:26641-26649
Lattice vibrational frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibrational frequencies using density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f430b795753312b988e5067bc876a99d
https://doi.org/10.1021/acsomega.2c02765
https://doi.org/10.1021/acsomega.2c02765
Publikováno v:
The Journal of Physical Chemistry C. 124:17262-17273
Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the crystal struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03bb4b756bdc3b590b86e1869ac60a6f
https://doi.org/10.1021/acs.jpcc.0c02348
https://doi.org/10.1021/acs.jpcc.0c02348