Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Ignacio NebotGil"'
Publikováno v:
Molecules, Vol 4, Iss 1, Pp 28-51 (1999)
We use a method for the calculation of the molecular dipole ( μ ) and quadrupole (θ ) moments and dipole-dipole (α ), dipole-quadrupole ( A) and quadrupole-quadrupole (C ) polarizabilities which we have successfully applied to th
Externí odkaz:
https://doaj.org/article/c1acc53dac5746f0abf40c64103c5e8d
Autor:
Abdeladim Guermoune, Hafid Anane, Soufiane El Houssame, Ignacio Nebot-Gil, Francisco Tomás, Abdelali El Guerraze, Abedellah Jarid, Abderrahim Boutalib
Publikováno v:
Open Chemistry, Vol 6, Iss 3, Pp 400-403 (2008)
The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce98ba3276b3d0761ec1d8c71410ce00
https://doaj.org/article/d90ce3cc73da4b92882ea8aaa10c2a71
https://doaj.org/article/d90ce3cc73da4b92882ea8aaa10c2a71
Autor:
Ignacio Nebot-Gil
Publikováno v:
Journal of chemical theory and computation. 11(2)
On the basis of a dressed matrices formalism, a new algorithm has been devised for obtaining the lowest eigenvalue and the corresponding eigenvector of large real symmetric matrices. Given an N × N matrix, the proposed algorithm consists in the diag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64e2e59af48bf62dd82d038766191c35
https://pubmed.ncbi.nlm.nih.gov/26580907
https://pubmed.ncbi.nlm.nih.gov/26580907
Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism
Publikováno v:
Theoretical Chemistry Accounts. 116:637-640
The reaction mechanism of the CH2OH + O2 gas-phase reaction was investigated by means of ab initio calculations. MP2 and QCISD methodologies were used to obtain the stationary points on the potential energy surface. Single-point high-level QCISD(T) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa4caa37aafb6b3ee906b4cb5928cdcf
https://doi.org/10.1007/s00214-006-0109-1
https://doi.org/10.1007/s00214-006-0109-1
Publikováno v:
Chemical Physics Letters. 409:255-259
The theoretical enthalpies of formation ( Δ f H 298 . 15 ∘ ) of methyl vinyl ketone (MVK, CH 2 CHC(O)CH 3 ), methacrolein (MACR, CH 2 C(CH 3 )CHO), and the radical products formed in their corresponding OH radical oxidations have been calculated w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::310af821c7cc4cd829065630a1727c4f
https://doi.org/10.1016/j.cplett.2005.04.105
https://doi.org/10.1016/j.cplett.2005.04.105
Publikováno v:
Chemical Physics Letters. 409:23-28
The initial step of the d-limonene + OH gas-phase reaction mechanism was investigated by means of ab initio calculations. We have considered eight different possibilities for the OH addition, corresponding to the two C–C double bonds, the two C ato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23846653cda96740b611cac2b131fd80
https://doi.org/10.1016/j.cplett.2005.04.100
https://doi.org/10.1016/j.cplett.2005.04.100
Publikováno v:
Chemical Physics Letters. 406:404-408
The fate of two hydroxyalkyl radicals derived from the oxidation of isoprene with OH radical, resulting in the formation of two hydroxycarbonyls, was investigated by means of theoretical quantum chemistry methods. All the stationary points were optim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265d7976f0d8b7c8bb8cbb1b52670ab3
https://doi.org/10.1016/j.cplett.2005.03.001
https://doi.org/10.1016/j.cplett.2005.03.001
Publikováno v:
International Journal of Quantum Chemistry. 105:518-526
The formation reaction of both isomers of the methyl vinyl ketone (MVK) from the corresponding alkoxy radicals was investigated by means of theoretical methods based on quantum chemistry. Perturbative unrestricted Moller–Plesset (UMP2) and density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5c93ed5545808b37bfa939e6f7e7121
https://doi.org/10.1002/qua.20723
https://doi.org/10.1002/qua.20723
Autor:
Hafid Anane, Francisco Tomás, Ignacio Nebot-Gil, A. El Guerraze, S. El Houssame, A. Boutalib, A. Jarid
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 709:103-107
The complexation energies of H 3 BXH 3− n F n ( X =N, P; n =0–3) and the proton affinities of XH 3– n F n compounds have been investigated at the G2(MP2) level of theory. The G2(MP2) results show that the phosphine complexes are more stable tha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ce5cfae219045ed2b1f15d3a04eb0e5
https://doi.org/10.1016/j.theochem.2003.06.001
https://doi.org/10.1016/j.theochem.2003.06.001
Autor:
Ignacio Nebot-Gil, Julio Peiró-García
Publikováno v:
Chemical Physics Letters. 391:195-199
The title reaction has been theoretically studied by using MP2, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. At single-reference MP2 and QCISD levels of theory, the potential energy hypersurface (HPES) shows a two-ste
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dcef36e9ac5e9b66f3ae9aaa52ef2eaf
https://doi.org/10.1016/j.cplett.2004.05.004
https://doi.org/10.1016/j.cplett.2004.05.004