Browsing by Author "Mercero, Jose M."
Now showing items 1-9 of 9
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BnXm (n=7-10,m=1-3,X=Au,Bi,Li) molekulen gainazal potentzialaren azterketa Nanozinten bila.
Camara Garmendia, Idoia (2023-10-09)Azken urteotako boro klusterren inguruko ikerketak direla eta, lan honetan boroz osatutako 7-10 atomo bitarteko klusterrak aztertu dira, beti ere nanozinta egitura egonkorrena izatea bilatuz. Izan ere, nanozinta egituren ... -
Building machine learning assisted phase diagrams: Three chemically relevant examples
Telleria Allika, Xabier; Mercero Larraza, José María ; López de Pariza Sanz, Xabier; Matxain Beraza, Jon Mattin (AIP, 2022-07)In this work, we present a systematic procedure to build phase diagrams for chemically relevant properties by the use of a semi-supervised machine learning technique called uncertainty sampling. Concretely, we focus on ... -
Computational study of statically confined electron systems by means of quantum chemical and machine learning techniques
Telleria Allika, Xabier (2022-10-05)Once the state of the art concerning Wigner molecules, Hooke atoms and some machine learningtechniques has been described, in this section the main goals of the present work will be provided. Weshall now list the mains ... -
Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
Mercero Larraza, José María ; Rezabal Astigarraga, Elixabete; Ugalde Uribe-Etxebarria, Jesús; Weiske, Thomas; Li, Jilai (Wiley, 2022-03-04)[EN] Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to form ScO+ and SO. By O-18 labeling, ScO+ was shown to ... -
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
Telleria Allika, Xabier; Mercero Larraza, José María ; Ugalde Uribe-Etxebarria, Jesús; López de Pariza Sanz, Xabier; Matxain Beraza, Jon Mattin (Wiley, 2023-03)In this work, we have computed and implemented one-body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set an equivalence between Gaussian and Hooke atoms and we have ... -
Organic-inorganic hybrid thermoelectric materials by a concept of simultaneous vapor phase infiltration (VPI/SCIP) of polymers by Bi2S3
Corredor Conde, Raquel (2022-10-18)Este trabajo tiene como objetivo diseñar nuevos materiales termoeléctricos (TE) híbridos mediante infiltración en fase vapor (VPI). El origen del VPI reside en la técnica de deposición de capas atómicas o ALD y se basa en ... -
Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins
Villaescusa Arruebarrena, Leire; Hernández Morales, Iker; García Azcune, Laura; Rudi Endériz, Ainhoa; Mercero Larraza, José María ; Landa Álvarez, Aitor; Oyarbide Garmendia, Juan Miguel; Palomo Nicolau, Claudio (ACS, 2023-01-11)The catalytic, enantio- and diastereoselective addition of hydantoin surrogates II to “rigidified” vinylidene bis(sulfone) reagents is developed, thus overcoming the inability of commonly employed β- substituted vinylic ... -
Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations
Aduriz Arrizabalaga, Julen; Mercero Larraza, José María ; De Sancho Sánchez, David; López de Pariza Sanz, Xabier (RSC, 2023-10)Transition metals directly contribute to the neurotoxicity of the aggregates of the amyloid-forming Aβ peptide. The understanding and rationalization of the coordination modes of metals to Aβ amyloid is, therefore, of ... -
The interaction landscape of amyloid beta-Zn(II) from molecular dynamics simulations
Aduriz Arrizabalaga, Julen (2021-02-26)Abstract (English) Amyloid fibrils are stable forms of misfolded proteins associated with numerous neurode-generative diseases. Among these, Alzheimer’s disease may be the most prevalent, with over 50 million dementia ...