Zobrazeno 1 - 10
of 90
pro vyhledávání: '"M.C. Piqueras"'
Publikováno v:
Acta Ophthalmologica. 95
Publikováno v:
Acta Ophthalmologica. 95
Autor:
Tomohiro Ito, M.C. Piqueras, Ranga Subramanian, Michaeleen R. Munrow, Matthew K. MacLeod, Stewart E. Novick, Mitsuaki Izuha, Andrea J. Minei, R. Crespo, Kenji Yamanou, Dean Antic, Josef Michl, Teruhiko Ogata, Yoshio Tatamitani
Publikováno v:
Journal of Molecular Spectroscopy. 242:129-138
The microwave spectra of the gauche conformer of perfluoro- n -butane, n -C 4 F 10 , of perfluoro- iso -butane, (CF 3 ) 3 CF, and of tris(trifluoromethyl)methane, (CF 3 ) 3 CH, have been observed and assigned. The rotational and centrifugal distortio
Publikováno v:
Theoretical Chemistry Accounts. 118:81-87
We present a multistate complete active space second-order perturbation theory (MS-CASPT2) study of the low-lying valence excited states of a peralkylated tetrasilacyclopentane, c-(CH2Si4Me8) (1). The lowest-lying calculated valence excited states ar
Publikováno v:
The Journal of Physical Chemistry A. 107:4661-4668
Multistate complete active space second-order perturbation theory (MS-CASPT2) is used to improve earlier descriptions of the low-energy valence excited states of the transoid, ortho, and gauche conformers of decamethyl-n-tetrasilane, n-Si4Me10, using
Publikováno v:
The Journal of Physical Chemistry A. 106:9868-9873
A theoretical analysis and interpretation of the reported UV absorption spectra of the anti and gauche conformers of n-tetrasilane is offered, based on the results of multistate complete active spa...
Publikováno v:
Molecular Physics. 100:747-756
The low-lying singlet excited states of trisilane have been computed using the complete active space self-consistent field (CASSCF) method, second-order perturbation theory (CASPT2), and the extended multistate CASPT2 (MS-CASPT2) approach, and a gene
Autor:
M.C. Piqueras, Carl F. Melius
Publikováno v:
Proceedings of the Combustion Institute. 29:2863-2871
Understanding the reaction mechanisms for the decomposition of NO2-containing energetic materialsin the condensed phase is critical to our development of detailed kinetic models of these energetic materials in propellant combustion. To date, the reac
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 537:199-212
The radical addition of hydroxyl radical to ethene has been investigated using ab initio methods and density functional theory. The structure and energetics of reactants, prereaction complex, transition state structure and radical product have been o
Publikováno v:
Synthetic Metals. 76:323-326
We present the geometrical and electronic structures of several isomers of poly(p-(disilanylene)phenylene), The structural analysis, performed at the 3-21G* level, shows that the isomers with the phenylene group perpendicular to the silicon backbone