Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Jonathan E. Stevens"'
Autor:
Jonathan E. Stevens, Courtney M. Pefley, Alice Piatkowski, Zachary R. Smith, Nikolina Ognanovich
Publikováno v:
Theoretical Chemistry Accounts. 142
Sulfonated polyether (ether) ketone, or sulfonated PEEK (sPEEK) membranes are one possible candidate for proton-transfer membranes in hydrogen fuel cells. Reaction with hydroxy radicals is expected to be a significant source of degradation of these m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12ec69aee2b276a8eaea353617d7571c
https://doi.org/10.1007/s00214-023-02981-2
https://doi.org/10.1007/s00214-023-02981-2
Publikováno v:
Theoretical Chemistry Accounts. 137
Polymer electrolyte membrane fuel cells are expected to continue to play a role in the development of alternative energy sources. Sulfonated polyether (ether) ketone, or sulfonated PEEK (sPEEK), membranes are one possible candidate for fuel cell memb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbb8137888a4845d797e3ae64ea7ca8e
https://doi.org/10.1007/s00214-018-2281-5
https://doi.org/10.1007/s00214-018-2281-5
Publikováno v:
The Journal of Physical Chemistry B. 111:9484-9491
The ESR spectrum of the chain-end radical RCF2CF2* detected in Nafion perfluorinated membranes exposed to the photo-Fenton reagent was accurately simulated by an automatic fitting procedure, using as input the hyperfine coupling tensors of the two F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afd5efc06ac2dcbfefbcbb70cfd11298
https://doi.org/10.1021/jp071942u
https://doi.org/10.1021/jp071942u
Publikováno v:
The Journal of Physical Chemistry A. 108:11354-11361
Ab initio electronic structure calculations provide potential energy surfaces for the decomposition of CF3CFHO and its competing reaction with O2. Additional calculations with the same methods stud...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fb5d31304e2b8df1e4afa6f1eb15832
https://doi.org/10.1021/jp0468509
https://doi.org/10.1021/jp0468509
Autor:
Ole John Nielsen, Scott A. Mabury, Jonathan E. Stevens, M. P. Sulbaek Andersen, Michael D. Hurley, Timothy J. Wallington, James C. Ball, David A. Ellis, Jonathan W. Martin
Publikováno v:
The Journal of Physical Chemistry A. 108:5189-5196
Smog chamber/FTIR techniques were used to measure (Cl + n-CxF2x+1CHO, x = 1, 3, 4) = (2.1 ± 0.5) × 10-12 and k(OH + n-CxF2x+1CHO, x = 1, 3, 4) = (6.5 ± 1.2) × 10-13 cm3 molecule-1 s-1 in 700 Torr o...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df09eb036464e02b1f0fdf3b817e9ce9
https://doi.org/10.1021/jp0496598
https://doi.org/10.1021/jp0496598
Publikováno v:
Polyhedron. 22:2241-2247
DFT calculations were performed on the singlet and triplet states of a series of copper(I)–bis(radical) complexes. For a copper(I)–bis(iminonitroxide) complex, the results are consistent with experimental data, predicting a triplet ground state a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2c706a615f39b358360dd548019ecb8
https://doi.org/10.1016/s0277-5387(03)00253-5
https://doi.org/10.1016/s0277-5387(03)00253-5
Publikováno v:
The Journal of Chemical Physics. 118:6964-6973
Ab initio electronic structure computations have been performed to study the singlet and triplet potential energy surfaces involved in the gas-phase reactions of O(3P) with the alkyl bromides C2H5Br and 1,2-C2H4Br2 to produce spin-allowed OBr and spi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::124cb8815a8dbdaffd77234da6f215b8
https://doi.org/10.1063/1.1560135
https://doi.org/10.1063/1.1560135
Autor:
Jonathan E. Stevens, Tad H. Koch, Spring Fornell, Wolfgang Eisfeld, Bruce C. Noll, David J. R. Brook
Publikováno v:
Inorganic Chemistry. 39:562-567
Ferricyanide oxidation of 1,4,5,6-tetrahydro-2,4-dimethyl-6-(2'-pyridyl)-1,2,4,5-tetrazin-3(2H)-one (pvdH3) produces the stable chelating free radical 1,5-dimethyl-3-(2'-pyridyl)-6-oxoverdazyl (pvd) as an orange solid. Combination of group 12 metal h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f4972b5cf8acfde747855653e6d01ff
https://doi.org/10.1021/ic9903883
https://doi.org/10.1021/ic9903883
Publikováno v:
The Journal of Chemical Physics. 111:7766-7773
The ground state potential energy surface of the (N2O⋅H2O)+ cluster cation is explored with ab initio and density functional theories. B3LYP optimizations are used to determine the structure of the products of the dissociation of the cluster ions a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e97b79e6b4f2c214aa7ed1984d83ade1
https://doi.org/10.1063/1.480163
https://doi.org/10.1063/1.480163
Publikováno v:
The Journal of Chemical Physics. 109:9685-9693
Expressions for the analytic energy gradients and the nonadiabatic derivative couplings are derived for the effective valence shell Hamiltonian theory (a variant of degenerate/quasidegenerate many-body perturbation theory) using the diagonal and off-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a62d0a5e8115178c42a180c7b9327a7
https://doi.org/10.1063/1.477638
https://doi.org/10.1063/1.477638