Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Railton B. de Andrade"'
Autor:
Ezequiel F. V. Leitão, Silmar A. do Monte, Mariana G Bezerra, Railton B. de Andrade, Elizete Ventura
Publikováno v:
The Journal of Physical Chemistry A. 125:8603-8614
The effect of water molecule on the excited states of CH3Cl(H2O), as compared to those of the isolated chloromethane, has been studied at the multireference configuration interaction with singles and doubles (MR-CISD), including extensivity correctio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2165fc32ee68b21ad2777ca9c20828c4
https://doi.org/10.1021/acs.jpca.1c05704
https://doi.org/10.1021/acs.jpca.1c05704
Autor:
Mariana G, Bezerra, Ezequiel F V, Leitão, Railton B, de Andrade, Elizete, Ventura, Silmar A, do Monte
Publikováno v:
The journal of physical chemistry. A. 125(39)
The effect of water molecule on the excited states of CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b09e0b029d6b19d505bc8fb74527dc9a
https://pubmed.ncbi.nlm.nih.gov/34582197
https://pubmed.ncbi.nlm.nih.gov/34582197
Can a gas phase contact ion pair containing a hydrocarbon carbocation be formed in the ground state?
Autor:
José Rayan Eraldo Souza Araújo, Silmar A. do Monte, Elizete Ventura, Railton B. de Andrade, Hélcio J. Batista
Publikováno v:
RSC advances. 11(7)
So far, no conclusive evidence of a ground-state contact ion-pair containing a hydrocarbon carbocation has been given in the gas phase. Due to the very high stability of the 1,2:4,5-dibenzotropylium (or dibenzo[a,d]tropylium) carbocation, we suggest
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e19bf244e602a13f2dbb2fcaaba0483a
https://pubmed.ncbi.nlm.nih.gov/35424376
https://pubmed.ncbi.nlm.nih.gov/35424376
Autor:
Glauco F. Bauerfeldt, Vanessa C. de Medeiros, Elizete Ventura, Railton B. de Andrade, Silmar A. do Monte, Mario Barbatti, Gessenildo Pereira Rodrigues
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
WOS:000444792700029; International audience; For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF3Cl, allowing a comprehensive interpretation and assignment of experimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65a8ab2b0d6b9d09928f17c252700821
https://doi.org/10.1021/acs.jctc.8b00457
https://doi.org/10.1021/acs.jctc.8b00457
Autor:
Elizete Ventura, Railton B. de Andrade, Glauco F. Bauerfeldt, Silmar A. do Monte, Vanessa C. de Medeiros
Publikováno v:
Molecular Physics. 116:2187-2195
Highly correlated calculations at the multi-reference configuration interaction levels including singles and doubles excitations (MR-CISD) and extensivity corrections (MR-CISD + Q) have been perfor...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e79deb7e796a5f50af173ec7428eaf19
https://doi.org/10.1080/00268976.2018.1467050
https://doi.org/10.1080/00268976.2018.1467050
Autor:
Vanessa C, de Medeiros, Railton B, de Andrade, Gessenildo, P Rodrigues, Glauco F, Bauerfeldt, Elizete, Ventura, Mario, Barbatti, Silmar A, do Monte
Publikováno v:
Journal of chemical theory and computation. 14(9)
For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d3101b1b07e37c7005049c1baa4b4fbf
https://pubmed.ncbi.nlm.nih.gov/30080978
https://pubmed.ncbi.nlm.nih.gov/30080978
Publikováno v:
Structural Chemistry. 23:1193-1201
In this paper the effect of hydrogen substitution by fluorine on the dipole moment and static isotropic polarizabilities of N-nitrosodimethylamine has been studied through ab initio (MP2) and DFT (B3LYP) calculations with the cc-pVTZ basis set. It ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5f2acf6e34ff59a6a8cdd3d6de6d072
https://doi.org/10.1007/s11224-012-9945-x
https://doi.org/10.1007/s11224-012-9945-x
Publikováno v:
Journal of Molecular Modeling. 18:339-350
Ab initio (MP2) and DFT (B3LYP) calculations, using the cc-pVTZ and aug-cc-pVTZ basis sets, have been performed to characterize some stationary points on the ground state potential energy surface of the title molecules. Several properties as, for ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fe604ef04ee265b41380c3f4b49afad
https://doi.org/10.1007/s00894-011-1079-3
https://doi.org/10.1007/s00894-011-1079-3
Autor:
Railton B. de Andrade, Ezequiel F. V. Leitão, Silmar A. do Monte, Miguel A. F. de Souza, Elizete Ventura
Publikováno v:
Journal of computational chemistry. 36(27)
MR-CISD, MR-CISD+Q, and MR-AQCC calculations have been performed on the minima and transition states (corresponding to intramolecular proton transfer between the protonation sites) of the ground state of protonated nitrosamine and N,N-dimethylnitrosa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e509c5cbbd8675557d354cf7354a5526
https://pubmed.ncbi.nlm.nih.gov/26171999
https://pubmed.ncbi.nlm.nih.gov/26171999
Publikováno v:
International Journal of Quantum Chemistry. 117:e25311
DFT calculations have been applied in order to study the free energies of the structures corresponding to the three different protonation sites of N,N-dimethylnitrosamine (DMNA). The solvent effect has been taken into account through the study of clu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbb20cf0224000d39536f20035a44646
https://doi.org/10.1002/qua.25311
https://doi.org/10.1002/qua.25311