Search Results - "do Monte, Silmar A."

Dynamic Effects Dictate the Mechanism and Selectivity of Dehydration-Rearrangement Reactions of Protonated Alcohols [Me2(R)CCH(OH2)Me]+ (R=Me, Et, iPr) in the Gas Phase by de Souza , Miguel A. F., Ventura, Elizete, Monte, Silmar A. do, Riveros , José M., Longo, Ricardo L.

“…The gas‐phase dehydration–rearrangement (DR) reactions of protonated alcohols [Me2(R)CCH(OH2)Me]+ [R=Me (ME), Et (ET), and iPr (I‐PR)] were studied by using…”
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Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects by de Medeiros, Vanessa C, de Andrade, Railton B, P. Rodrigues, Gessenildo, Bauerfeldt, Glauco F, Ventura, Elizete, Barbatti, Mario, do Monte, Silmar A

“…For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF3Cl, allowing a…”
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Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation by de Medeiros, Vanessa C, de Andrade, Railton B, Leitão, Ezequiel F. V, Ventura, Elizete, Bauerfeldt, Glauco F, Barbatti, Mario, do Monte, Silmar A

“…State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH3Cl along the C–Cl coordinate: (i)…”
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Spin‐Forbidden Branching in the Mechanism of the Intrinsic Haber–Weiss Reaction by Leitão, Ezequiel F. V., Ventura, Elizete, de Souza, Miguel A. F., Riveros, José M., do Monte, Silmar A.

“…The mechanism of the O2⋅− and H2O2 reaction (Haber–Weiss) under solvent‐free conditions has been characterized at the DFT and CCSD(T) level of theory to…”
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Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability by Ventura, Elizete, Monte, Silmar A.

“…The occurrence of a hydrogen‐bonded contact ion pair (HBCIP, in the gas phase) between the dibenzotropylium cation and chloride has been suggested previously…”
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Photodissociation and formation of an ion‐pair in CH2FCl (HCFC‐31) by Silva, Albert J. F. W. H. de S., Rodrigues, Gessenildo P., Ventura, Elizete, Monte, Silmar A.

“…Although CH2FCl (HCFC‐31) recently became of great atmospheric importance, studies concerning its excited states are almost nonexistent. Several excited…”
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Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic by do Monte, Silmar A, Spada, Rene F K, Alves, Rodolpho L R, Belcher, Lachlan, Shepard, Ron, Lischka, Hans, Plasser, Felix

“…The complete active space self-consistent field (CASSCF) method is a cornerstone in modern excited-state quantum chemistry providing the starting point for…”
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Photodissociation and formation of an ion-pair in CH 2 FCl (HCFC-31) by Silva, Albert J F W H de S, Rodrigues, Gessenildo P, Ventura, Elizete, do Monte, Silmar A

“…Although CH FCl (HCFC-31) recently became of great atmospheric importance, studies concerning its excited states are almost nonexistent. Several excited…”
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The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction by Ventura, E., Alves, Rodolpho L. R., do Monte, Silmar A.

“…A semi-analytical solution for the time dependence of the concentration of the intermediate is derived, in the case of two parallel mixed second order…”
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Photochemistry of Monohydrated Chloromethane: Formation of Free and Hydrated Cl– and CH3 + Ions from a Solvent-Shared Semi-Ion-Pair by Bezerra, Mariana G, Leitão, Ezequiel F. V, de Andrade, Railton B, Ventura, Elizete, do Monte, Silmar A

“…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…”
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Acid Enriched with Methanol: Formation of a Prebiotic Cluster in the Interstellar Medium by Ventura, Elizete, Bezerra, Mariana G., Leitão, Ezequiel F. V., Monte, Silmar A.

“…Organic molecules are a potential source of prebiotic chemistry in the interstellar medium (ISM). Methanol (MetOH) is a very important source of more complex…”
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Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation by Medeiros, Vanessa C. De, Andrade, Railton B. De, Leitao, Ezequiel F. V., Ventura, Elizete, Bauerfeldt, Glauco F., Barbatti, Mario, Monte, Silmar A. Do

“…State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH3Cl along the C-Cl coordinate: (i)…”
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Can a gas phase contact ion pair containing a hydrocarbon carbocation be formed in the ground state? by Araújo, José R, de Andrade, Railton B, Batista, Hélcio J, Ventura, Elizete, do Monte, Silmar A

“…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…”
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Revisiting the concept of the (a)synchronicity of diels-alder reactions based on the dynamics of quasiclassical trajectories by de Souza, Miguel A. F., Ventura, Elizete, do Monte, Silmar A., Riveros, José M., Longo, Ricardo L.

“…A number of model Diels‐Alder (D‐A) cycloaddition reactions (H2CCH2 + cyclopentadiene and H2CCHX + 1,3‐butadiene, with X = H, F, CH3, OH, CN, NH2, and NO)…”
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Photochemistry of CF 3 Cl: Quenching of Charged Fragments is Caused by Nonadiabatic Effects by de Medeiros, Vanessa C, de Andrade, Railton B, Pereira Rodrigues, Gessenildo, Bauerfeldt, Glauco F, Ventura, Elizete, Barbatti, Mario, do Monte, Silmar A

“…For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF Cl, allowing a…”
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Solvent effect on the tautomers' stabilities of protonated N,N‐dimethylnitrosamine: The role of hydrogen bonds network by de Andrade, Railton B., Ventura, Elizete, do Monte, Silmar A.

“…DFT calculations have been applied in order to study the free energies of the structures corresponding to the three different protonation sites of…”
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Challenges encountered during development of Mn porphyrin-based, potent redox-active drug and superoxide dismutase mimic, MnTnBuOE-2-PyP5+, and its alkoxyalkyl analogues by Rajic, Zrinka, Tovmasyan, Artak, de Santana, Otávio L., Peixoto, Isabelle N., Spasojevic, Ivan, do Monte, Silmar A., Ventura, Elizete, Rebouças, Júlio S., Batinic-Haberle, Ines

“…We disclose here the studies that preceded and guided the preparation of the metal-based, redox-active therapeutic Mn(III)…”
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CASSCF and MR–CISD study of the n−4s and n−4pe Rydberg states of the CF3Cl by de Medeiros, Vanessa C., Ventura, Elizete, do Monte, Silmar A.

“…[Display omitted] ► The highest level ab initio (MR–AQCC) calculations concerning the n−4s and n−4pe states of the CF3Cl have been performed. ► The effect of…”
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Photochemistry of CH 3 Cl: Dissociation and CH···Cl Hydrogen Bond Formation by de Medeiros, Vanessa C., de Andrade, Railton B., Leitão, Ezequiel F. V., Ventura, Elizete, Bauerfeldt, Glauco F., Barbatti, Mario, do Monte, Silmar A.

“…State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3…”
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A importância do método de Hartree no ensino de química quântica by Monte, Silmar A. do, Ventura, Elizete

“…Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and…”
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