Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Pandu Wisesa"'
Publikováno v:
The Journal of Physical Chemistry Letters. 14:468-475
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::91544653ef00fb2630f8b0d3c0b186f8
https://doi.org/10.1021/acs.jpclett.2c03445
https://doi.org/10.1021/acs.jpclett.2c03445
Publikováno v:
Chemistry of Materials. 32:3741-3752
Cathode coatings have the potential to significantly improve the performance of solid-state lithium-ion batteries, but computationally identifying materials with suitable ionic conductivity can be challenging. We demonstrate how this problem can be r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5459f225ef13a8e3f37a62ef3fa6dcf4
https://doi.org/10.1021/acs.chemmater.9b04663
https://doi.org/10.1021/acs.chemmater.9b04663
Publikováno v:
RSC Advances. 9:31999-32009
Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. To accelerate the search for novel proton-co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e6c607878fa440b882a97a30d99b397
https://doi.org/10.1039/c9ra06291b
https://doi.org/10.1039/c9ra06291b
Cathode coatings have the potential to significantly improve the performance of solid-state lithium-ion batteries, but computationally identifying materials with suitable ionic conductivity can be challenging. We demonstrate how this problem can be r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81606a9e94f3884321d11852d34eaa2d
https://doi.org/10.26434/chemrxiv.10265639
https://doi.org/10.26434/chemrxiv.10265639
To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a compre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b716fc48ce9b6a6195f05e24831ec958
https://doi.org/10.26434/chemrxiv.9246971.v3
https://doi.org/10.26434/chemrxiv.9246971.v3
Publikováno v:
RSC advances. 9(55)
Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. To accelerate the search for novel proton-co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c5a27f021ced914ed24d6e07f61c68df
https://pubmed.ncbi.nlm.nih.gov/35530777
https://pubmed.ncbi.nlm.nih.gov/35530777
Computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centres around the world each year, if not more.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3697849f596b76c35d52306e09f6c427
http://arxiv.org/abs/1907.13610
http://arxiv.org/abs/1907.13610
Publikováno v:
Physical Review B. 94
Oxygen interstitial site energies and migration barriers in 15 hexagonal close-packed (hcp) metals have been calculated with first-principles density functional theory. Multiple hcp systems show a preference for the hexahedral site over the tetrahedr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60e058df5788eae1d88e4fb074127312
https://doi.org/10.1103/physrevb.94.014307
https://doi.org/10.1103/physrevb.94.014307
Publikováno v:
Physical Review B. 93
We present a method for rapidly generating efficient $k$-point grids for Brillouin zone integration by using a database of precalculated grids. Benchmark results on 102 randomly selected materials indicate that for well-converged calculations, the gr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2db7dd571e001949dad23d11faca0375
https://doi.org/10.1103/physrevb.93.155109
https://doi.org/10.1103/physrevb.93.155109