Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Mari Carmen Piqueras"'
Publikováno v:
ChemPlusChem. 78:1174-1183
The trideuteriomethylation of BH vertices in CB11H12− and its derivatives with CD3OTf (OTf=triflate, trifluoromethanesulfonate) yields a mixture of BCD3 and BCHD2 substitution products, thus demonstrating the intermediacy of a species with a long e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::493e7ed82d9c9f8d596bd378adcb6cdd
https://doi.org/10.1002/cplu.201300219
https://doi.org/10.1002/cplu.201300219
Autor:
Christos Douvris, Jiří Ludvík, Mari-Carmen Piqueras, Abdul Wahab, R. Crespo, Josef Michl, Jiří Klíma, Jan Stursa, Michal Valášek, Brian R. Stepp
Publikováno v:
Inorganic Chemistry. 51:5128-5137
Cyclic voltammetry of 31 icosahedral carborane anions 1-X-12-Y-CB(11)Me(10)(-) at a Pt electrode in liquid SO(2) revealed a completely reversible one-electron oxidation even at low scan rates, except for the anions with Y = I, which are oxidized irre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f89ff95cc9ca3d59e78a9f1c06a0df4f
https://doi.org/10.1021/ic2026939
https://doi.org/10.1021/ic2026939
Publikováno v:
Molecular Physics. 104:1107-1112
We interpret the reversal of the direction of the thermochromic shift of the first absorption band of peralkylated oligosilanes as the silicon chain is extended, based on multistate complete active space second-order perturbation theory (MS-CASPT2) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3693281359401576dddb40b16918f313
https://doi.org/10.1080/00268970500418448
https://doi.org/10.1080/00268970500418448
Autor:
Diana C. Roe, Mark S. Knapp, Anup K. Singh, Rod Balhorn, Maria C. Prieto, Felice C. Lightstone, Mari Carmen Piqueras, Randy M. Whittal
Publikováno v:
Chemical Research in Toxicology. 13:356-362
Tetanus toxin belongs to a family of clostridial protein neurotoxins for which there are no known antidotes. Another closely related member of this family, botulinum toxin, is being used with increasing frequency by physicians to treat severe muscle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::091cf0f4f66fca4049cdc56f6eb5b4b8
https://doi.org/10.1021/tx000009e
https://doi.org/10.1021/tx000009e
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97:81-87
Ab initio calculations are performed to understand the geometry, electronic structure, and vibrational frequencies of nickel porphyrin (NiP). Hartree-Fock (HF) and second-order perturbation (MP2) theories are applied with polarized basis sets. The ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1dfa1a293f26520fcbefb46377bacb25
https://doi.org/10.1007/s002140050240
https://doi.org/10.1007/s002140050240
Publikováno v:
ChemPlusChem. 78(9)
The trideuteriomethylation of BH vertices in CB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d504ee6cef70df5a034c226d347af614
https://pubmed.ncbi.nlm.nih.gov/31986728
https://pubmed.ncbi.nlm.nih.gov/31986728
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 388:293-297
Since previous studies of free-base porphyrin (H2P) have shown that Hartree-Fock (HF) theory yields a qualitatively incorrect, low-symmetry, bond-alternating structure, this paper addresses whether the addition of a central Mg or Ni atom is a perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebebb24c58ca3fcc163caefcb2d1a36a
https://doi.org/10.1016/s0166-1280(96)80042-x
https://doi.org/10.1016/s0166-1280(96)80042-x
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 388:285-292
The results of a theoretical investigation of the photoelectron spectrum of poly(methyl-n-propylsilane) are reported. The simulation of the UPS spectrum has been obtained from band structure calculations performed using the valence effective Hamilton
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acf58cf5962d9158cfaf6e597085724b
https://doi.org/10.1016/s0166-1280(96)80041-8
https://doi.org/10.1016/s0166-1280(96)80041-8
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 371:97-105
We present a detailed ab initio study of the geometrical structure and torsional potential of p -disilanylbenzene and its methyl derivative p -(1,1′,2,2′-tetramethyldisilanyl)benzene. The geometries of the different conformers have been fully opt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::948eeaadb487336696fa3054ca02c283
https://doi.org/10.1016/s0166-1280(96)04750-1
https://doi.org/10.1016/s0166-1280(96)04750-1
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:181-185
We present the results of valence effective hamiltonian (VEH) band structure calculations on stereoregular block copolymers of poly(thienylene vinylene) and poly(pyrrylene vinylene). We have examined the evolution of the electronic properties as a fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8aec2d921a165874085ece993c078879
https://doi.org/10.1016/0166-1280(94)03836-a
https://doi.org/10.1016/0166-1280(94)03836-a