Zobrazeno 1 - 9
of 9
pro vyhledávání: '"J. W. de M. Carneiro"'
Publikováno v:
The Journal of Physical Chemistry C. 111:11068-11076
Restricted and unrestricted B3LYP/LANL2DZ and B3LYP/6-31G(d) calculations are employed to study the adsorption of benzene on small Pd7, Pd(7+3), Pt7, and Pt(7+3) clusters. Restricted calculations give the bridge-30 adsorption site as the most stable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f0b0ef7d14a91c74d65ff0c354b44cd
https://doi.org/10.1021/jp072572c
https://doi.org/10.1021/jp072572c
Autor:
Peter Rudolf Seidl, B.L. Hammond, William A. Lester, M.M. Soto, José Glauco R. Tostes, J. W. de M. Carneiro, Carlton A. Taft
Publikováno v:
Chemical Physics Letters. 202:278-283
Ab initio and MM2 calculations are used to investigate charge distributions in different conformations of the hydroxyl groups in unsaturated alcohols containing norbornyl units. The calculated net atomic charges indicate that hydrogens as well as car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::256c409337148c7e2beacf75dec0e5d2
https://doi.org/10.1016/0009-2614(93)85278-v
https://doi.org/10.1016/0009-2614(93)85278-v
Autor:
Roland Arnz, Hans Schmickler, Emanuel Vogel, F.‐G. Klaerner, Wolfgang Klug, Rolf Breuckmann, J. W. De M. Carneiro
Publikováno v:
ChemInform. 22
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7638f8a68b5e02921ec772b81b8f7c3
https://doi.org/10.1002/chin.199133157
https://doi.org/10.1002/chin.199133157
Autor:
Paul von Ragué Schleyer, Peter Buzek, J. W. De M. Carneiro, Stefan Sieber, Wolfram Koch, Hrvoj Vančik, Dionis E. Sunko
Publikováno v:
J. Chem. Soc., Chem. Commun.. :671-674
The IR spectrum of the 2-butyl cation, measured at –125 °C in an SbF5 matrix and calculated ab initio(MP2(FULL)/6-31G*), is characterized by a C(H [graphic omitted] ) C peak at 2175 cm–1 assigned to the nonclassical H-bridged (C2-symmetry) struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29a1d72e6b906b91e5ad70e429a19af3
https://doi.org/10.1039/c39910000671
https://doi.org/10.1039/c39910000671
Autor:
Peter Rudolf Seidl, J. W. de M. Carneiro, Carlton A. Taft, José Glauco R. Tostes, Michel Dupuis
Publikováno v:
Chemical Physics Letters. 175:182-186
Ab initio calculations using the 4–31 G basis set and optimized geometries by MM2 are used to investigate the charge distribution in two tetracyclic unsaturated alcohols containing norbornyl units. The calculated net charges reflect non-bonded comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d059d8fe8af4f0b975bb775408d8f915
https://doi.org/10.1016/0009-2614(90)85539-o
https://doi.org/10.1016/0009-2614(90)85539-o
Publikováno v:
ChemInform. 21
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cc3701e0ca1d959bebc5af9a9bdba2c
https://doi.org/10.1002/chin.199035043
https://doi.org/10.1002/chin.199035043
Autor:
C. Maerker, Stefan Sieber, J. W. De M. Carneiro, Ted S. Sorensen, Arvi Rauk, Paul von Ragué Schleyer
Publikováno v:
Journal of the American Chemical Society. 118:3761-3762
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9d8fb0ac98e93479fdee913fdc0f15c
https://doi.org/10.1021/ja9531900
https://doi.org/10.1021/ja9531900
Publikováno v:
ChemInform. 20
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1a5b35e50baeba5ec987da2b9413b96
https://doi.org/10.1002/chin.198941065
https://doi.org/10.1002/chin.198941065
Publikováno v:
ChemInform. 18
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9685850fe4af8203488a6abd34c7bfaa
https://doi.org/10.1002/chin.198746063
https://doi.org/10.1002/chin.198746063