Zobrazeno 1 - 10 of 45 pro vyhledávání: '"J M, Poblet"'
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La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?
Autor: Antonio Rodríguez-Fortea, Laura Abella, Marc Mulet-Gas, J. M. Poblet
Publikováno v: Inorganic Chemistry
Repositori Institucional de la Universitat Rovira i Virgili
Universitat Rovira i virgili (URV)
DOI: 10.1021/acs.inorgchem.5b02414 Different structures have been proposed so far for the C92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=RECOLECTA___::912f54c5708ac31cb8a4154f97acae1d
http://hdl.handle.net/20.500.11797/PC1533
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Recent advances in fullerene science (Invited)
Autor: A. G. Marshall, H. W. Kroto, J. M. Poblet, A. Rodriguez-Fortea, M. Mulet-Gas, P. W. Dunk
Publikováno v: AIP Conference Proceedings.
The development of very high resolution FT-ICR mass spectrometers (Marshall et al, 1998) has made a wide range of new measurements possible and by combining this new technology with laser vaporization supersonic beam methods of producing carbon speci
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::319737c571deadba9ffd0914c687dab1
https://doi.org/10.1063/1.4902684
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5
Electronic and magnetic properties of alpha-Keggin anions: A DFT study of [XM12O40](n-), (M = W, Mo; X = Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III)) and [SiM11VO40](m- (M = Mo and W)
Autor: J M, Maestre, X, Lopez, C, Bo, J M, Poblet, N, Casañ-Pastor
Publikováno v: Journal of the American Chemical Society. 123(16)
Calculations based on density functional theory (DFT) have been carried out to investigate the electronic and magnetic properties of the alpha-Keggin anions mentioned in the title. The atomic populations and the distribution of the electron density c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::e21916eb30fb4f5c8be9a6191269757d
https://pubmed.ncbi.nlm.nih.gov/11457107
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6
Theoretical analysis of kinetic isotope effects. Deuterium isotope effects in the reaction of methyl with methane
Autor: Enric Canadell, J. M. Poblet, Santiago Olivella
Publikováno v: The Journal of Physical Chemistry. 88:3545-3549
A detailed analysis of the primary and secondary deuterium isotope effects in the reaction of CH/sub 3/ with methane has been done using the MINDO/3 method. The analysis is performed by partitioning the total isotope effects into its rotational, tran
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::74b2045fe96897414f8897b759838978
https://doi.org/10.1021/j150660a033
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Theoretical analysis of kinetic isotope effects in radical reactions. Deuterium isotope effects in inter- and intramolecular additions. Dependence on the temperature
Autor: J. M. Poblet, J. Igual
Publikováno v: The Journal of Physical Chemistry. 90:1155-1160
A MINDO/3 theoretical study within the framework of the transition-state theory has been realized on the secondary and primary kinetic isotope effect (KIE) in different radical reactions. The dependence on temperature has been analyzed by partitionin
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8a6fb34eaaa67af49a78179eadf7eff1
https://doi.org/10.1021/j100278a039
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