Zobrazeno 1 - 10
of 746
pro vyhledávání: '"A. Martín Pendás"'
Autor:
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, Ángel Martín Pendás, Alexandre Tkatchenko
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Machine-learned computational chemistry has led to a paradoxical situation in which molecular properties can be accurately predicted, but they are difficult to interpret. Explainable AI (XAI) tools can be used to analyze complex models, but
Externí odkaz:
https://doaj.org/article/32319b0753f74842bfed0295b2e3da9a
Publikováno v:
IUCrJ, Vol 11, Iss 2, Pp 210-223 (2024)
Evidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle pro
Externí odkaz:
https://doaj.org/article/7f29f1e0a8104f4cb66c6c303050ea60
Publikováno v:
Journal of Chemical Physics; 6/21/2024, Vol. 160 Issue 23, p1-18, 18p
Publikováno v:
Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-17, 17p
Autor:
Matthias Wuttig, Carl‐Friedrich Schön, Dasol Kim, Pavlo Golub, Carlo Gatti, Jean‐Yves Raty, Bart J. Kooi, Ángel Martín Pendás, Raagya Arora, Umesh Waghmare
Publikováno v:
Advanced Science, Vol 11, Iss 6, Pp n/a-n/a (2024)
Abstract A family of solids including crystalline phase change materials such as GeTe and Sb2Te3, topological insulators like Bi2Se3, and halide perovskites such as CsPbI3 possesses an unconventional property portfolio that seems incompatible with io
Externí odkaz:
https://doaj.org/article/250f216e2db74205aae9ee8ea6238516
Autor:
Vojtech Šadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martín-Pendás, Cina Foroutan-Nejad
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-3 (2023)
Externí odkaz:
https://doaj.org/article/3491a51e0a63486d98a0442b4998cd37
Autor:
Mortera-Carbonell, Aldo J., Francisco, Evelio, Martín Pendás, Ángel, Hernández-Trujillo, Jesús
Publikováno v:
Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-10, 10p
Akademický článek
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Autor:
Ángel Martín Pendás, Evelio Francisco
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)
The theory of chemical bonding relies on arbitrary references. Here the authors report a fundamental study on the chemical bond showing that considering the binding fragments as objects in real space enables to eliminate inherent biases.
Externí odkaz:
https://doaj.org/article/3b4929c48ca9406da60508ece549d770
Autor:
Shahin Sowlati-Hashjin, Vojtěch Šadek, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martín-Pendás, Cina Foroutan-Nejad
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
Abstract Recent discovery of an unusual bond between Na and B in NaBH3 − motivated us to look for potentially similar bonds, which remained unnoticed among systems isoelectronic with NaBH3 −. Here, we report a novel family of collective interacti
Externí odkaz:
https://doaj.org/article/927b4f58f72e4d96aabf495ae581d3f0