Zobrazeno 1 - 8
of 8
pro vyhledávání: '"William B, Copeland"'
Publikováno v:
The Journal of Physical Chemistry A. 124:9222-9236
The addition of NO2 to Group IV (MO2)n and Group VI (MO3)n (n = 1-3) nanoclusters was studied using both density functional theory (DFT) and coupled cluster theory (CCSD(T)). The structures and overall binding energetics were predicted for Lewis acid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::694796cb4a1ad276342c529f86bc3279
https://doi.org/10.1021/acs.jpca.0c06760
https://doi.org/10.1021/acs.jpca.0c06760
Publikováno v:
The journal of physical chemistry. A. 124(44)
The addition of NO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8e4c62c3017ceccca18295dfb322e606
https://pubmed.ncbi.nlm.nih.gov/33086016
https://pubmed.ncbi.nlm.nih.gov/33086016
Publikováno v:
The Journal of Physical Chemistry A. 121:8719-8727
Density functional theory (DFT) and coupled cluster theory (CCSD(T)) were used to study the addition of CO2 to group 4 (MO2)n and group 6 (MO3)n (n = 1, 2, 3) nanoclusters. The structures and energetics arising from Lewis acid–base addition (physis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c1ad467649574568c8f7155e786d7e9
https://doi.org/10.1021/acs.jpca.7b09462
https://doi.org/10.1021/acs.jpca.7b09462
Publikováno v:
Computational and Theoretical Chemistry. 1120:46-55
The addition of SO2 to the Group IV (MO2)n and VI (MO3)n (n = 1, 2, 3) nanoclusters was studied using density functional theory (DFT) and coupled cluster theory (CCSD(T)). Structures and ligand binding energies were predicted for the Lewis acid-base
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0581489021c240844be99c5ad31b5043
https://doi.org/10.1016/j.comptc.2017.10.002
https://doi.org/10.1016/j.comptc.2017.10.002
Publikováno v:
The Journal of Physical Chemistry A. 121:8518-8524
Adsorption of CO2 to uranium oxide, (UO3)n, clusters was modeled using density functional theory (DFT) and coupled cluster theory (CCSD(T)). Geometries and reaction energies were predicted for carbonate formation (chemisorption) and Lewis acid–base
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::892c79fb0b86eab29207518fb2e6913a
https://doi.org/10.1021/acs.jpca.7b09107
https://doi.org/10.1021/acs.jpca.7b09107
Publikováno v:
The journal of physical chemistry. A. 121(45)
Density functional theory (DFT) and coupled cluster theory (CCSD(T)) were used to study the addition of CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e9d4b9fa6e9058ccc77a7426b5fb5bc8
https://pubmed.ncbi.nlm.nih.gov/29058898
https://pubmed.ncbi.nlm.nih.gov/29058898
Publikováno v:
The journal of physical chemistry. A. 121(44)
Adsorption of CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a77585c09d612328bf4794a92454cf03
https://pubmed.ncbi.nlm.nih.gov/29028336
https://pubmed.ncbi.nlm.nih.gov/29028336
Autor:
Arthur W. Snoke, Bradford L. Court, J. Douglas Yule, Laura A. Stern, William P. Irwin, William B. Copeland
Publikováno v:
Scientific Investigations Map.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d3ccf4972275532049b8e5c984f2a7b7
https://doi.org/10.3133/sim3149
https://doi.org/10.3133/sim3149