Zobrazeno 1 - 10
of 29
pro vyhledávání: '"J.-P. Blaudeau"'
Publikováno v:
Chemical Physics Letters. 438:89-92
The AFOT formalism, which treats a molecule fragment by fragment, has hitherto been restricted to primarily π-electron systems. The method has been successfully applied to calculate the energetics and two-photon absorption properties of several orga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a4e3eac3eaf55ae533a06e0c3e888b9
https://doi.org/10.1016/j.cplett.2006.11.113
https://doi.org/10.1016/j.cplett.2006.11.113
Publikováno v:
Chemical Physics Letters. 344:101-106
Gaussian-2 (G2) theory for third-row non-transition elements is used to calculate accurate electron affinities of germanium clusters, Ge n ( n =2–5). The results for n =2–4 are in agreement with experiment while there is some disagreement for Ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3493dbe09738d986967e73a6383890e1
https://doi.org/10.1016/s0009-2614(01)00734-5
https://doi.org/10.1016/s0009-2614(01)00734-5
Publikováno v:
Radiochimica Acta. 89:17-26
Insights about the redox speciation of neptunium in an aqueous mineral acid electrolyte were obtained through a combination of in situ EXAFS (extended X-ray absorption fine structure) spectroelectrochemistry, density functional theory (DFT), and simp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6a687fb04edf7a114c7eb8102ef914b
https://doi.org/10.1524/ract.2001.89.1.017
https://doi.org/10.1524/ract.2001.89.1.017
Publikováno v:
The Journal of Physical Chemistry A. 101:8701-8705
The performance of G2(MP2) and G2(MP2,SVP) theories for molecules containing third-row nontransition elements Ga−Kr is assessed. The average absolute deviation from experiment for 40 test energies is 1.92 kcal/mol for both methods compared to 1.37
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::33eca4d070f39e8345d20246c420fa88
https://doi.org/10.1021/jp971491l
https://doi.org/10.1021/jp971491l
Autor:
Larry A. Curtiss, J.-P. Blaudeau
Publikováno v:
International Journal of Quantum Chemistry. 61:943-952
Balanced atomic basis sets, at the double-zeta level with d functions, have been developed for the elements Li-Ar within the relativistic effective core potential procedure.The number of primitive functions, their orbital exponents, and the number of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e1f36bf55a3363494b2b3805c0c5e6a
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<943::aid-qua7>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<943::aid-qua7>3.0.co
Publikováno v:
Journal of The Electrochemical Society. 142:L87-L89
The accelerating effect of anions for electrode reactions has been known for a long time, but it is much less appreciated that these effects can sometimes be caused by traces of anions. The authors have demonstrated that the Cu{sup ++}/Cu{sup +} reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c52842f6abce06d8459442840174c5a
https://doi.org/10.1149/1.2044254
https://doi.org/10.1149/1.2044254
Autor:
L. Soderholm, and Bruce E. Bursten, C.W. Williams, Mark R. Antonio, J.-P. Blaudeau,‡,§, J. C. Sullivan
Publikováno v:
Journal of the American Chemical Society. 123(18)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::816775e64380c4e0b7653217edfe715f
https://pubmed.ncbi.nlm.nih.gov/11457206
https://pubmed.ncbi.nlm.nih.gov/11457206
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