Zobrazeno 1 - 10
of 124
pro vyhledávání: '"Ángel 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
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:
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:
Miguel Gallegos, Daniel Barrena-Espés, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás
Publikováno v:
Molecules, Vol 27, Iss 18, p 6039 (2022)
The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal cause of the unusual properties and stability exhibited by certain π skeletons. More recently, the concept of aromat
Externí odkaz:
https://doaj.org/article/6f5222c0c10b4e3ab472aa766dead742
Autor:
José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza, Ángel Martín Pendás
Publikováno v:
Molecules, Vol 26, Iss 14, p 4196 (2021)
Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact is often attributed to the delocalisation of π electrons in the system. In the present article, we assess this the
Externí odkaz:
https://doaj.org/article/fafbaef6e3554c97b28566b75293e235
Publikováno v:
Molecules, Vol 26, Iss 2, p 513 (2021)
The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects
Externí odkaz:
https://doaj.org/article/f0318c01f65b4051b26efa6b5545097d
Publikováno v:
Molecules, Vol 25, Iss 17, p 4028 (2020)
The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent dev
Externí odkaz:
https://doaj.org/article/6c065446e83549bda1dc37e790cfdc6b
Publikováno v:
Molecules, Vol 24, Iss 12, p 2204 (2019)
Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interac
Externí odkaz:
https://doaj.org/article/d15901b5effe423694ecbe2f92acb77f
Autor:
Ángel Martín Pendás, Evelio Francisco, Dimas Suárez, Aurora Costales, Natalia Díaz, Julen Munárriz, Tomás Rocha-Rinza, José Manuel Guevara-Vela
Publikováno v:
Scopus
In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.