Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Marivi Fernandez-Serra"'
Autor:
Sebastian Dick, Marivi Fernandez-Serra
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
Increasing the non-locality of the exchange and correlation functional in DFT theory comes at a steep increase in computational cost. Here, the authors develop NeuralXC, a supervised machine learning approach to generate density functionals close to
Externí odkaz:
https://doaj.org/article/c73e995c4a8d4bd6bc4784577c3e540b
Autor:
Feng Xu, Lijun Wu, Qingping Meng, Merzuk Kaltak, Jianping Huang, Jessica L. Durham, Marivi Fernandez-Serra, Litao Sun, Amy C. Marschilok, Esther S. Takeuchi, Kenneth J. Takeuchi, Mark S. Hybertsen, Yimei Zhu
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
Hollandite structured materials are potentially useful for battery technologies. Here the authors report the unusual lateral transport of lithium ions between lithiated silver manages oxide nanorods where the reaction fronts and kinetics are maintain
Externí odkaz:
https://doaj.org/article/792e3913400a4ccb99e2af05c63cbdd2
Publikováno v:
Physical Review
INSPIRE-HEP
INSPIRE-HEP
We propose using Quantum Dots as novel targets to probe sub-GeV dark matter-electron interactions. Quantum dots are nanocrystals of semiconducting material, which are commercially available, with gram-scale quantities suspended in liter-scale volumes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd1377a026938ca1ebabbbf7d7ea4236
Autor:
Marivi Fernandez-Serra, Sebastian Dick
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
Nature Communications
Nature Communications
Density functional theory (DFT) is the standard formalism to study the electronic structure of matter at the atomic scale. In Kohn–Sham DFT simulations, the balance between accuracy and computational cost depends on the choice of exchange and corre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9742277e2215904aec7e054529dee44
http://link.springer.com/article/10.1038/s41467-020-17265-7
http://link.springer.com/article/10.1038/s41467-020-17265-7
Autor:
Altug S. Poyraz, Vidushi Sharma, Lijun Wu, Yimei Zhu, Shaobo Cheng, Xing Li, Kenneth J. Takeuchi, Amy C. Marschilok, Esther S. Takeuchi, Marivi Fernandez-Serra
Publikováno v:
Chemical Science
Tunneled metal oxides such as $\alpha-$Mn$_8$O$_{16}$ (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tunnels can support one-dimensional chains of K$^+$ ions (which act
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f56e7483ed2417a80103d12dcf34bcaf
http://europepmc.org/articles/PMC8159252
http://europepmc.org/articles/PMC8159252
Autor:
Marivi Fernandez Serra, Vidushi Sharma
Data needed to reproduce the results presented in the manuscript Photocatalytic water oxidation on SrTiO3 [001] surfaces Vidushi Sharma, Benjamin Bein,3 Amanda Lai,Betul Pamuk, Cyrus E. Dreyer, Marivi Fernandez-Serra, and Matthew Dawber, Submitted (2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09d2a9e20ed6acd6304d19a3ef995b56
Autor:
Sebastian Dick, Marivi Fernandez-Serra
Publikováno v:
Physical Review B. 104
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain a highly accurate neural network--based exchange and correlation (XC) functional of the electronic density. The functional is optimized usin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::419670ac797e5b80e08ef120a288bc34
https://doi.org/10.1103/physrevb.104.l161109
https://doi.org/10.1103/physrevb.104.l161109
Publikováno v:
The journal of physical chemistry. B. 125(38)
Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0bd487bd705120da10c140a22c033756
https://pubmed.ncbi.nlm.nih.gov/34543024
https://pubmed.ncbi.nlm.nih.gov/34543024
Publikováno v:
Scopus
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Made available in DSpace on 2022-04-29T08:35:00Z (GMT). No. of bitstreams: 0 Previous issue date: 2021-01-01 Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87174610a87fa94575227399e4fbdd5c