Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Alain Veillard"'
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 85:953-962
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b028751b3717817bd46bcc8a2c570cfe
https://doi.org/10.1002/bscb.19760851205
https://doi.org/10.1002/bscb.19760851205
End-on versus side-on coordination of dioxygen: An ab initio calculation for peroxotitaniumporphyrin
Publikováno v:
International Journal of Quantum Chemistry. 12:337-342
Ab initio LCAO-MO-SCF calculations for the dioxygen complex of Ti(II) porphyrin indicate that the perpendicular structure is more stable than the bent one with the titanium-dioxygen unit best described as Ti(IV)O2−2 (peroxoligand). These results ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5493494fb41e2b200aef9086b0a678ba
https://doi.org/10.1002/qua.560120733
https://doi.org/10.1002/qua.560120733
Publikováno v:
International Journal of Quantum Chemistry. 65:1095-1106
In earlier investigations N. S. Kim, P. R. LeBreton, J. Am. Chem. Soc. 118, 3694 (1996), and references therein, ultraviolet (UV) photoelectron data and ab initio molecular orbital calculations yielded information about nucleotide electronic structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfe7f383b2fec83352c43ed5000fdf1b
https://doi.org/10.1002/(sici)1097-461x(1997)65:6<1095::aid-qua8>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)65:6<1095::aid-qua8>3.0.co
Autor:
Alain. Veillard
Publikováno v:
ChemInform. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43928432c1ac78c42a5d63799b4a2e9c
https://doi.org/10.1002/chin.199203327
https://doi.org/10.1002/chin.199203327
Autor:
Alain. Veillard
Publikováno v:
Chemical Reviews. 91:743-766
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19d927aad8583db97cdfa21fa778eb1b
https://doi.org/10.1021/cr00005a006
https://doi.org/10.1021/cr00005a006
Autor:
Alain Veillard
Publikováno v:
Chemical Physics Letters. 170:441-445
The mechanism of the photochemical reactions of transition-metal hydrides and dihydrogen complexes is discussed on the basis of recently published potential-energy curves and qualitative energy-level diagrams.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e4e0dd5b8825f52a31277bfcdcd71c7
https://doi.org/10.1016/s0009-2614(90)87081-2
https://doi.org/10.1016/s0009-2614(90)87081-2
Publikováno v:
The Journal of Physical Chemistry. 94:5556-5559
The structure and electronic states of HCo(CO) 4 and HCo(CO) 3 were investigated by means of contracted CI calculations using as reference wave function a CASSCF wave function. For HCo(CO) 4 the trigonal-bipyramid structure of C 3υ symmetry (with th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5fae8343da46ff3c08c8fb86f10ae11
https://doi.org/10.1021/j100377a029
https://doi.org/10.1021/j100377a029
Autor:
Alain Veillard
Publikováno v:
Photoprocesses in Transition Metal Complexes, Biosystems and Other Molecules. Experiment and Theory ISBN: 9789401051958
A number of photochemical reactions of organometallics have been studied theoretically during the last years. Potential energy curves and potential energy surfaces have been obtained for some typical reactions from ab initio CI calculations using CAS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bec2e1051b3e71651fd04d4fd8c303e8
https://doi.org/10.1007/978-94-011-2698-4_8
https://doi.org/10.1007/978-94-011-2698-4_8
Publikováno v:
Molecular Physics. 29:849-871
The possible mechanisms for proton transfer in ammonium aqueous solutions are discussed through ab initio LCAO-MO-SCF calculations for the following hydrogen-bonded complexes : [NH4 + … NH3] ; [NH4 + … OH2] ; [NH4 + … OH2 … OH2] ; [NH4 + …
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa03442557aeb4dc090740d016266598
https://doi.org/10.1080/00268977500100751
https://doi.org/10.1080/00268977500100751
Publikováno v:
Theoretica Chimica Acta. 65:219-231
The conformational preferences of the axial ligands have been determined for several metalloporphyrins MPL and MPLL′ (M = Mo, Fe; P = porphine dianion; L and L′ being the axial ligands). For MoP(C2H2) a qualitative analysis indicates that the con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::31c799ff3ea04649ebc77bedd7deffb4
https://doi.org/10.1007/bf00551335
https://doi.org/10.1007/bf00551335