Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Ana Valcárcel"'
Autor:
Luis V. Valcárcel, Edurne San José-Enériz, Raquel Ordoñez, Iñigo Apaolaza, Danel Olaverri-Mendizabal, Naroa Barrena, Ana Valcárcel, Leire Garate, Jesús San Miguel, Antonio Pineda-Lucena, Xabier Agirre, Felipe Prósper, Francisco J. Planes
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-15 (2024)
Abstract The development of computational tools for the systematic prediction of metabolic vulnerabilities of cancer cells constitutes a central question in systems biology. Here, we present gmctool, a freely accessible online tool that allows us to
Externí odkaz:
https://doaj.org/article/c4d4832b44504993870e80bfa11472fa
Autor:
Luis V. Valcárcel, Edurne San José-Enériz, Raquel Ordoñez, Iñigo Apaolaza, Ana Valcárcel, Leire Garate, Jesús San Miguel, Antonio Pineda-Lucena, Xabier Agirre, Felipe Prósper, Francisco J. Planes
The development of computational tools for the systematic prediction of metabolic vulnerabilities of cancer cells constitutes a central question in systems biology. Here, we presentgMCStool, a freely accessible and online tool that allows us to carry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e57e037275954def71706748018a75f4
https://doi.org/10.1101/2022.11.03.514827
https://doi.org/10.1101/2022.11.03.514827
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Alexis Markovits, Christian Minot, Francesc Illas, Josep M. Ricart, Ana Valcárcel, Anna Clotet
Publikováno v:
Journal of Catalysis. 241:115-122
We have investigated the thermodynamics of the dehydrogenation of propylene to propylidyne on Pt(111) for a 0.25 ML coverage. We have also determined the adsorption energies and most favourable adsorption sites for propylene, propylidyne, and all of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a32f110cddc341a09dbf2d734d694a0
https://doi.org/10.1016/j.jcat.2006.04.022
https://doi.org/10.1016/j.jcat.2006.04.022
Publikováno v:
Chemical Physics. 309:33-39
The interaction of propyne with the Pt(1 1 1) and Pd(1 1 1) surfaces has been studied by means of the generalised gradient approach of density functional theory using periodic slab models. For both surfaces, the most stable adsorption mode of propyne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::864b69198495d9b8c286794bf3521916
https://doi.org/10.1016/j.chemphys.2004.02.024
https://doi.org/10.1016/j.chemphys.2004.02.024
Publikováno v:
Chemical Physics Letters. 399:295-299
The formation of an alkyl–sulphate complex on Pt(1 1 1) surfaces has been studied by means of periodic DFT calculations. This molecule was proposed to play an important role in the oxidation process of propene on sulphated Pt surfaces. A structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::773712bfc85b60d6138fcc9cb55daaba
https://doi.org/10.1016/j.cplett.2004.09.119
https://doi.org/10.1016/j.cplett.2004.09.119
Autor:
Josep M. Ricart, Alexis Markovits, Ana Valcárcel, Christian Minot, Anna Clotet, Francesc Illas
Publikováno v:
Surface Science. 519:250-258
The interaction of propene on Pt(1 1 1) has been studied using both slab and cluster models and density functional theory methods. The two most stable chemisorbed structures predicted by the slab calculations are equivalent geometries having both the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f93b99c16e4e94770a61ea6561a699d
https://doi.org/10.1016/s0039-6028(02)02220-3
https://doi.org/10.1016/s0039-6028(02)02220-3
Autor:
Anna Clotet, Francesc Illas, Alexis Markovits, Christian Minot, Josep M. Ricart, Ana Valcárcel
Publikováno v:
The Journal of Chemical Physics. 116:1165-1170
The interaction of propyne on Cu(111) has been studied by periodic and cluster model density functional based methods. The structure of adsorbed propyne predicted by the different models and methods is almost indistinguishable and in very good agreem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c93cad182fd79a2c5741a66b90c5832
https://doi.org/10.1063/1.1428351
https://doi.org/10.1063/1.1428351
Autor:
Jan Haubrich, Conrad Becker, Christian Breinlich, Françoise Delbecq, Klaus Wandelt, Ana Valcárcel
Publikováno v:
Chinese Journal of Catalysis
Chinese Journal of Catalysis, 2007, 251 (1), pp.123-130. ⟨10.1016/j.jcat.2007.07.003⟩
Chinese Journal of Catalysis, Elsevier, 2007, 251 (1), pp.123-130. ⟨10.1016/j.jcat.2007.07.003⟩
Chinese Journal of Catalysis, 2007, 251 (1), pp.123-130. ⟨10.1016/j.jcat.2007.07.003⟩
Chinese Journal of Catalysis, Elsevier, 2007, 251 (1), pp.123-130. ⟨10.1016/j.jcat.2007.07.003⟩
The hydrogenation of butadiene on Pd(111) and PdSn/Pd(111) surfaces was investigated by TPD, HREELS, AES, LEED, and UPS. On Pd(111), hydrogenation to butanes, as well as decomposition to surface carbon, which cokes the catalyst, were observed. Format
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::036b8b8ab351b164ad04019858a7aed5
https://hal.science/hal-01896674
https://hal.science/hal-01896674