Machado FB - Search Results

1

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. Among authors: machado fb. 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

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. Among authors: machado fb. 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. Among authors: machado fb. 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. Among authors: machado fb. 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. Among authors: machado fb. 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. Among authors: machado fb. 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. Among authors: machado fb. 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

π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions.

Silva NJ, Machado FB, Lischka H, Aquino AJ. Silva NJ, et al. Among authors: machado fb. Phys Chem Chem Phys. 2016 Aug 10;18(32):22300-10. doi: 10.1039/c6cp03749f. Phys Chem Chem Phys. 2016. PMID: 27456432

9

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.

Pinheiro M, Ferrão LFA, Bettanin F, Aquino AJA, Machado FBC, Lischka H. Pinheiro M, et al. Phys Chem Chem Phys. 2017 Jul 26;19(29):19225-19233. doi: 10.1039/c7cp03198j. Phys Chem Chem Phys. 2017. PMID: 28702604

10

Singlet L_a and L_b Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study.

Bettanin F, Ferrão LFA, Pinheiro M Jr, Aquino AJA, Lischka H, Machado FBC, Nachtigallova D. Bettanin F, et al. J Chem Theory Comput. 2017 Sep 12;13(9):4297-4306. doi: 10.1021/acs.jctc.7b00302. Epub 2017 Aug 2. J Chem Theory Comput. 2017. PMID: 28719203

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