Machado FBC - Search Results

1

Thermochemical and Kinetics of the CH₃OH + (⁴S)N Reactional System.

Ferreira RM, Roberto-Neto O, Machado FBC, Spada RFK. Ferreira RM, et al. Among authors: machado fbc. J Phys Chem A. 2018 Jul 19;122(28):5905-5910. doi: 10.1021/acs.jpca.8b03070. Epub 2018 Jul 10. J Phys Chem A. 2018. PMID: 29939738

2

A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions.

Zheng J, Rocha RJ, Pelegrini M, Ferrão LF, Carvalho EF, Roberto-Neto O, Machado FB, Truhlar DG. Zheng J, et al. J Chem Phys. 2012 May 14;136(18):184310. doi: 10.1063/1.4707734. J Chem Phys. 2012. PMID: 22583290

3

A multireference configuration interaction study of CuB and CuAl molecular constants and photoionization spectra.

Ferrão LF, Spada RF, Roberto-Neto O, Machado FB. Ferrão LF, et al. J Chem Phys. 2013 Sep 28;139(12):124316. doi: 10.1063/1.4822162. J Chem Phys. 2013. PMID: 24089776

4

Hydrogen abstraction from the hydrazine molecule by an oxygen atom.

Spada RF, Ferrão LF, Rocha RJ, Iha K, Rocco JA, Roberto-Neto O, Lischka H, Machado FB. Spada RF, et al. J Phys Chem A. 2015 Mar 5;119(9):1628-35. doi: 10.1021/jp507784n. Epub 2014 Sep 23. J Phys Chem A. 2015. PMID: 25198423

5

Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.

Cardoso DV, Cunha LA, Spada RF, Ferrão LF, Roberto-Neto O, Machado FB. Cardoso DV, et al. J Mol Model. 2014 Sep;20(9):2449. doi: 10.1007/s00894-014-2449-4. Epub 2014 Sep 10. J Mol Model. 2014. PMID: 25204585

6

Comparative study of small boron, silicon and germanium clusters: B(m)Si(n) and B(m)Ge(n) (m + n = 2-4).

Ueno LT, Kiohara VO, Ferrão LF, Pelegrini M, Roberto-Neto O, Machado FB. Ueno LT, et al. J Mol Model. 2015 Jun;21(6):141. doi: 10.1007/s00894-015-2685-2. Epub 2015 May 13. J Mol Model. 2015. PMID: 25966673

7

Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model.

Spada RF, Ferrão LF, Roberto-Neto O, Lischka H, Machado FB. Spada RF, et al. J Phys Chem A. 2015 Dec 24;119(51):12607-14. doi: 10.1021/acs.jpca.5b09655. Epub 2015 Dec 4. J Phys Chem A. 2015. PMID: 26592088

8

Thermochemical and Kinetics of CH₃SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies.

Cardoso DV, Cunha LA, Spada RF, Petty CA, Ferrão LF, Roberto-Neto O, Machado FB. Cardoso DV, et al. J Phys Chem A. 2017 Jan 19;121(2):419-428. doi: 10.1021/acs.jpca.6b09272. Epub 2017 Jan 6. J Phys Chem A. 2017. PMID: 28005366

9

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.

Powell AD, Dattani NS, Spada RFK, Machado FBC, Lischka H, Dawes R. Powell AD, et al. Among authors: machado fbc. J Chem Phys. 2017 Sep 7;147(9):094306. doi: 10.1063/1.4990673. J Chem Phys. 2017. PMID: 28886655

10

Direct Dynamics Simulation of the Thermal ³CH₂ + ³O₂ Reaction. Rate Constant and Product Branching Ratios.

Lakshmanan S, Pratihar S, Machado FBC, Hase WL. Lakshmanan S, et al. Among authors: machado fbc. J Phys Chem A. 2018 May 31;122(21):4808-4818. doi: 10.1021/acs.jpca.8b01002. Epub 2018 May 14. J Phys Chem A. 2018. PMID: 29697979

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