Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Gerald J. Hoffman"'
Autor:
Josep M. Anglada, Manuel F. Ruiz-López, Marı́lia T.C. Martins Costa, Lyudmila V. Slipchenko, Joseph S. Francisco, Gerald J. Hoffman
Publikováno v:
The Journal of Physical Chemistry A. 117:10381-10396
Ozone-water complexes O3···(H2O)n (n = 1-4) have been theoretically investigated using QCISD and CCSD(T) methods along with the 6-311G(2df,2p), 6-311+G(2df,2p), aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets and extrapolation to CBS limit. F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67ceb26a5d042a3da6e0eb9b847d50d8
https://doi.org/10.1021/jp407282c
https://doi.org/10.1021/jp407282c
Autor:
Gerald J. Hoffman
Publikováno v:
Chemical Physics. 361:68-74
Results from high-level quantum chemical computations (coupled clusters [CCSD(T)] and multireference average coupled-pair functional [MR-ACPF], using relativistic effective core potential [ECP] basis sets) are presented for XeI, XeI− and XeI+. Comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b258440a3188557fd1ecfa0462f5078f
https://doi.org/10.1016/j.chemphys.2009.05.007
https://doi.org/10.1016/j.chemphys.2009.05.007
Publikováno v:
The Journal of chemical physics. 141(10)
Equation of motion coupled cluster calculations were performed on various structures of OH in clusters with one, two, three, and four water molecules to determine the energies of valence and charge transfer states. Motivation for these calculations i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0207628061bc4e52643850c6e3ee4e2b
https://pubmed.ncbi.nlm.nih.gov/25217924
https://pubmed.ncbi.nlm.nih.gov/25217924
Autor:
Gerald J. Hoffman, Mitchell Colletto
Publikováno v:
The Journal of Chemical Physics. 114:2219-2227
Results from high-level ab initio calculations on NeF, ArF, KrF, XeF, and XeCl are reported and compared to experiment and to previous calculations. CCSD(T) results for NeF and ArF ground state potentials show agreement with experimental potentials t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::670c30972dbafead5234529e8ad72b63
https://doi.org/10.1063/1.1337056
https://doi.org/10.1063/1.1337056
Publikováno v:
The Journal of Chemical Physics. 109:10701-10706
Results from ab initio calculations at the CCSD(T) level of theory are presented for krypton monofluoride (KrF), krypton monofluoride cation (KrF+), linear, ground-state krypton difluoride (KrF2), the triplet state of krypton difluoride, and the kryp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d9f228ce59294d2bac323fc5e7e609f
https://doi.org/10.1063/1.477768
https://doi.org/10.1063/1.477768
Publikováno v:
The Journal of Chemical Physics. 107:6023-6031
Aqueous cluster studies have lead to a reassessment of the electronic properties of bulk water, such as band gap, conduction band edge, and vacuum level. Using results from experimental hydrated electron cluster studies, the location of the conductio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b75b285ea3cd33365cd3341e00c0221e
https://doi.org/10.1063/1.474271
https://doi.org/10.1063/1.474271
Publikováno v:
The Journal of Chemical Physics. 141:104315
Equation of motion coupled cluster calculations were performed on various structures of OH in clusters with one, two, three, and four water molecules to determine the energies of valence and charge transfer states. Motivation for these calculations i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6de39973cd7c1db5012a47f41828d401
https://doi.org/10.1063/1.4894772
https://doi.org/10.1063/1.4894772