Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Emily E. Claveau"'
Autor:
Emily E. Claveau, Evangelos Miliordos
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
High-level quantum chemical calculations are performed for the (NH3)MO2+ and (NH3)5MO2+ species (M = Ti-Cu), extending our previous work on the bare MO2+ ions. The potential energy curves along the M-O distance are constructed for the ground and mult
Externí odkaz:
https://doaj.org/article/bd87a38f2fa84648a3dfb1e03c7243ac
Publikováno v:
Physical Chemistry Chemical Physics. 25:5313-5326
The performance of transition metal oxides for converting methane to methanol is assessed and two kinds of molecular catalysts are proposed to improve their selectivity: metal oxides with hydrophilic ligands or metal oxide anionic complexes.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ef8eac4b9943978e5e0ba57e55cbd62
https://doi.org/10.1039/d2cp05480a
https://doi.org/10.1039/d2cp05480a
Publikováno v:
Physical Chemistry Chemical Physics. 24:11782-11790
The ground and several excited electronic states of silicon hydrides are investigated quantum mechanically. Our results will elucidate the role of excited stated in the formation mechanism of silicon nanoparticles under plasma conditions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f856ac48a181f0c6ba776b4fd25992f9
https://doi.org/10.1039/d2cp00956k
https://doi.org/10.1039/d2cp00956k
Autor:
Emily E. Claveau, Evangelos Miliordos
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(48)
Multi-reference configuration interaction and coupled cluster calculations were performed in conjunction with large basis sets for neutral NbO. We report accurate bond lengths, harmonic vibrational frequencies, anharmonicities, excitation energies, d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a04effeb3cb24df4c32df1495f0a49a
https://pubmed.ncbi.nlm.nih.gov/31781705
https://pubmed.ncbi.nlm.nih.gov/31781705