Carvalho-Silva VH - Search Results

1

Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and Transition State Theory Approaches.

Claudino D, Gargano R, Carvalho-Silva VH, E Silva GM, da Cunha WF. Claudino D, et al. J Phys Chem A. 2016 Jul 21;120(28):5464-73. doi: 10.1021/acs.jpca.6b04947. Epub 2016 Jul 6. J Phys Chem A. 2016. PMID: 27355487

2

A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function.

Machado DFS, Silva RAL, de Oliveira AP, Carvalho-Silva VH, Gargano R, Ribeiro L, de Oliveira HCB. Machado DFS, et al. J Mol Model. 2017 Jun;23(6):182. doi: 10.1007/s00894-017-3339-3. Epub 2017 May 9. J Mol Model. 2017. PMID: 28488189

3

Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction.

de Aquino ABM, Leal LA, Carvalho-Silva VH, Gargano R, Ribeiro Junior LA, da Cunha WF. de Aquino ABM, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Dec 5;205:179-185. doi: 10.1016/j.saa.2018.06.110. Epub 2018 Jul 2. Spectrochim Acta A Mol Biomol Spectrosc. 2018. PMID: 30015023

4

A novel assessment of the role of the methyl radical and water formation channel in the CH₃OH + H reaction.

Sanches-Neto FO, Coutinho ND, Carvalho-Silva VH. Sanches-Neto FO, et al. Phys Chem Chem Phys. 2017 Sep 20;19(36):24467-24477. doi: 10.1039/c7cp03806b. Phys Chem Chem Phys. 2017. PMID: 28890979

5

Kinetics of the OH+HCl→H₂ O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling.

Coutinho ND, Sanches-Neto FO, Carvalho-Silva VH, de Oliveira HCB, Ribeiro LA, Aquilanti V. Coutinho ND, et al. J Comput Chem. 2018 Nov 15;39(30):2508-2516. doi: 10.1002/jcc.25597. Epub 2018 Oct 26. J Comput Chem. 2018. PMID: 30365178

6

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime.

Carvalho-Silva VH, Aquilanti V, de Oliveira HC, Mundim KC. Carvalho-Silva VH, et al. J Comput Chem. 2017 Jan 30;38(3):178-188. doi: 10.1002/jcc.24529. Epub 2016 Nov 17. J Comput Chem. 2017. PMID: 27859380

7

Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions.

Aquilanti V, Coutinho ND, Carvalho-Silva VH. Aquilanti V, et al. Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092):20160201. doi: 10.1098/rsta.2016.0201. Philos Trans A Math Phys Eng Sci. 2017. PMID: 28320904 Free PMC article.

8

Temperature Dependence of Rate Processes Beyond Arrhenius and Eyring: Activation and Transitivity.

Carvalho-Silva VH, Coutinho ND, Aquilanti V. Carvalho-Silva VH, et al. Front Chem. 2019 May 29;7:380. doi: 10.3389/fchem.2019.00380. eCollection 2019. Front Chem. 2019. PMID: 31192196 Free PMC article.

9

Combined Role of the Asymmetric Counteranion-Directed Catalysis (ACDC) and Ionic Liquid Effect for the Enantioselective Biginelli Multicomponent Reaction.

Alvim HGO, Pinheiro DLJ, Carvalho-Silva VH, Fioramonte M, Gozzo FC, da Silva WA, Amarante GW, Neto BAD. Alvim HGO, et al. J Org Chem. 2018 Oct 5;83(19):12143-12153. doi: 10.1021/acs.joc.8b02101. Epub 2018 Sep 13. J Org Chem. 2018. PMID: 30160956

10

"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena.

Machado HG, Sanches-Neto FO, Coutinho ND, Mundim KC, Palazzetti F, Carvalho-Silva VH. Machado HG, et al. Molecules. 2019 Sep 25;24(19):3478. doi: 10.3390/molecules24193478. Molecules. 2019. PMID: 31557893 Free PMC article.

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