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Publikováno v:
Physical Chemistry Chemical Physics. 23:12900-12903
A recent paper by Rodriguez-Kessler et al., Phys. Chem. Chem. Phys., 2020, 22, 27255–27262, reported not only results of quantum chemical computations (using the PW91 density functional) on Ag16 clusters as emphasized in the article's title, but al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf9736ae08422d6465b6004b6db013f1
https://doi.org/10.1039/d1cp00646k
https://doi.org/10.1039/d1cp00646k
Autor:
Carlos Emiliano Buelna-García, Cesar Castillo-Quevedo, Jesus Manuel Quiroz-Castillo, Edgar Paredes-Sotelo, Manuel Cortez-Valadez, Martha Fabiola Martin-del-Campo-Solis, Tzarara López-Luke, Marycarmen Utrilla-Vázquez, Ana Maria Mendoza-Wilson, Peter L. Rodríguez-Kessler, Alejandro Vazquez-Espinal, Sudip Pan, Aned de Leon-Flores, Jhonny Robert Mis-May, Adán R. Rodríguez-Domínguez, Gerardo Martínez-Guajardo, Jose Luis Cabellos
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
The relative populations of Cu38 isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic properties in an approxi
Externí odkaz:
https://doaj.org/article/c839998fa109483bacc1951af8cee9a4
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 6/14/2021, Vol. 23 Issue 22, p12900-12903, 4p
Autor:
Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Adán R. Rodríguez-Domínguez, José Luis Cabellos
Publikováno v:
Physical Chemistry Chemical Physics. 25:4764-4772
In the present work, the lowest energy structures and electronic properties of Pt15 clusters are investigated using first-principles calculations. The catalytic activity for the oxygen reduction reaction is analyzed and discussed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85ddcd3891134ae340b3b78cbd47acdc
https://doi.org/10.1039/d2cp05188e
https://doi.org/10.1039/d2cp05188e
Autor:
Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, Pedro Alonso-Dávila, Pedro Navarro-Santos, Alvaro Muñoz-Castro
Publikováno v:
Physical Chemistry Chemical Physics. 24:7856-7861
In this work, we have performed a computational study on the structure and electronic properties for Be-doped Ptn (n = 1–12) clusters in the framework of density functional theory (DFT).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bd691f11696e5567be5c0ac58c75fb0
https://doi.org/10.1039/d1cp05410d
https://doi.org/10.1039/d1cp05410d
Autor:
Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Adán R. Rodríguez-Domínguez, José Luis Cabellos
Publikováno v:
Physical Chemistry Chemical Physics. 25:5885-5885
Correction for ‘Structure effects of Pt15 clusters for the oxygen reduction reaction: first-principles calculations’ by Peter L. Rodríguez-Kessler et al., Phys. Chem. Chem. Phys., 2023, https://doi.org/10.1039/d2cp05188e.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01c6ca0fd3cb33cde834e640ac3638b5
https://doi.org/10.1039/d3cp90040a
https://doi.org/10.1039/d3cp90040a
Autor:
Carlos Emiliano, Buelna-García, Cesar, Castillo-Quevedo, Jesus Manuel, Quiroz-Castillo, Edgar, Paredes-Sotelo, Manuel, Cortez-Valadez, Martha Fabiola, Martin-Del-Campo-Solis, Tzarara, López-Luke, Marycarmen, Utrilla-Vázquez, Ana Maria, Mendoza-Wilson, Peter L, Rodríguez-Kessler, Alejandro, Vazquez-Espinal, Sudip, Pan, Aned, de Leon-Flores, Jhonny Robert, Mis-May, Adán R, Rodríguez-Domínguez, Gerardo, Martínez-Guajardo, Jose Luis, Cabellos
Publikováno v:
Frontiers in chemistry. 10
The relative populations of Cu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::21a95bcd6449fbc817f4312efa791e4c
https://pubmed.ncbi.nlm.nih.gov/35300385
https://pubmed.ncbi.nlm.nih.gov/35300385
Autor:
Peter L, Rodríguez-Kessler, Adán R, Rodríguez-Domínguez, Desmond, MacLeod-Carey, Alvaro, Muñoz-Castro
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(22)
Recently, P. V. Nhat et al., have discussed and commented on our article (DOI: 10.1039/D0CP04018E) for the case of the most stable structure of Ag15. They have found a new most stable structure (labeled as 15-1) in comparison to the putative global m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::cd451eb79625e7ac95af214c5ae9ea81
https://pubmed.ncbi.nlm.nih.gov/34042926
https://pubmed.ncbi.nlm.nih.gov/34042926
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(12)
The structure, electronic and reactivity properties of Pt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::de72f1d513728035916204c3b45f0532
https://pubmed.ncbi.nlm.nih.gov/33876083
https://pubmed.ncbi.nlm.nih.gov/33876083