Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Orlando Roberto-Neto"'
Autor:
Orlando Roberto-Neto
Publikováno v:
Química Nova, Vol 22, Iss 5, Pp 737-743 (1999)
Externí odkaz:
https://doaj.org/article/6906c87a19be40ac819624524bd91e2a
Publikováno v:
Journal of Computational Chemistry. 41:231-239
The rate constants and H/D kinetic isotope effect for hydrogen abstraction reactions involving isotopomers of methyl formate by methyl radical are computed employing methods of the variational transition state theory (VTST) with multidimensional tunn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7418c0ef6198eb549c99ce3f3ab1c746
https://doi.org/10.1002/jcc.26092
https://doi.org/10.1002/jcc.26092
Publikováno v:
Theoretical Chemistry Accounts. 139
In the last centuries, human society has strongly modified the biosphere of the planet through consumption of its resources on a highly increasing scale but without planning, causing pollution in various environments through chemical dumping, and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8f21bd694ab8b7b0bcdfd5387a756f1
https://doi.org/10.1007/s00214-020-02605-z
https://doi.org/10.1007/s00214-020-02605-z
Publikováno v:
Chemical Physics Letters. 711:132-137
The thermal rate constants for the methyl formate hydrogen abstraction reaction by deuterium was investigated by the multipath canonical variational transition state theory with large curvature tunneling (MP-CVT/LCT). The multistructural torsional an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0442e3cfb19bd2be219df8ccb457fe42
https://doi.org/10.1016/j.cplett.2018.09.014
https://doi.org/10.1016/j.cplett.2018.09.014
Publikováno v:
The Journal of Physical Chemistry A. 122:5905-5910
The reaction of methanol (CH3OH) with atomic nitrogen was studied considering three elementary reactions, the hydrogen abstractions from the hydroxyl or methyl groups (R1 and R3, respectively) and the C–O bond break (R2). Thermochemical properties
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edcd8365945391aa617cffb095bdb06e
https://doi.org/10.1021/acs.jpca.8b03070
https://doi.org/10.1021/acs.jpca.8b03070
Publikováno v:
Journal of Computational Chemistry. 39:1424-1432
Quantum tunneling paths are important in reactions when there is a significant component of hydrogenic motion along the potential energy surface. In this study, variational transition state with multidimensional tunneling corrections are employed in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea0a3da24dbe1c3ae4a242549d416cd4
https://doi.org/10.1002/jcc.25211
https://doi.org/10.1002/jcc.25211
Publikováno v:
Chemical Physics Letters. 691:291-297
Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::71947cb4a7b104bd3659e08aac42bebb
https://doi.org/10.1016/j.cplett.2017.11.023
https://doi.org/10.1016/j.cplett.2017.11.023
Publikováno v:
The Journal of Physical Chemistry A. 123:967-969
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6e07c128bcdee6631e0dae56547402b
https://doi.org/10.1021/acs.jpca.8b10115
https://doi.org/10.1021/acs.jpca.8b10115
Autor:
Luiz F. A. Ferrão, Daniely V. V. Cardoso, Rene F. K. Spada, Leonardo A. Cunha, Corey Petty, Francisco B. C. Machado, Orlando Roberto-Neto
Publikováno v:
The Journal of Physical Chemistry A. 121:419-428
The reaction system formed by the methanethiol molecule (CH3SH) and a hydrogen atom was studied via three elementary reactions, two hydrogen abstractions and the C–S bond cleavage (CH3SH + H → CH3S + H2 (R1); → CH2SH + H2 (R2); → CH3 + H2S (R
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::965c60181a90c03cde46c690dcf138de
https://doi.org/10.1021/acs.jpca.6b09272
https://doi.org/10.1021/acs.jpca.6b09272
Autor:
Jun Shen, Piotr Piecuch, Donald G. Truhlar, Orlando Roberto-Neto, Kaining Duanmu, Jared A. Hansen, Francisco B.C. Machado
Publikováno v:
The Journal of Physical Chemistry C. 120:13275-13286
Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for neutral and singly charged magnesium clusters, Mgn0, ± 1, n = 1–7, have been computed using 39 exchange-correlation (XC) functionals i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3123c07039eff6c4611bd4e68165a8d3
https://doi.org/10.1021/acs.jpcc.6b03080
https://doi.org/10.1021/acs.jpcc.6b03080