122 results on '"Machado, Francisco B.C."'
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2. Ruthenium-cymene containing pyridine-derived aldiimine ligands: Synthesis, characterization and application in the transfer hydrogenation of aryl ketones and kinetics studies
3. The low-lying states of AlC and GaC: Molecular constants, transition probabilities and radiative lifetime
4. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
5. DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n = 1–9, x = 0, ±1)
6. Thermochemistry and kinetics of the [formula omitted] reaction
7. Theoretical study of the XP3 (X = Al, B, Ga) clusters
8. Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study
9. Transition probabilities and molecular constants of the low-lying electronic states of the MgS molecule
10. Excited states of the CaAl molecule: An MRCI study
11. Transition state structure, energetics, and rate constants for the F ( 2P) + C 2H 6 → C 2H 5 + HF reaction
12. A MRCI study of the low-lying electronic states of the BeAl molecule
13. The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si 9H 12 + N]
14. The low-lying electronic states of the MgAl molecule
15. Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N( 4S) + CH 4 → NH(X 3Σ −) + CH 3
16. Transition probabilities and spectroscopic properties of the low-lying states of GeC molecule
17. Transition state structure, energetics, and rate constants for the CH 4 + F( 2P) → CH 3 + HF reaction
18. Coupled-cluster study of the rotational and inversion barrier heights, equilibrium geometries and vibrational frequencies of methylamine
19. The low-lying electronic states of the GaN molecule
20. Dual-level direct dynamics calculations of kinetic isotope effects for the CH 4 + F → CH 3 + HF abstraction reaction
21. Momentum distributions, spin distributions, and bonding in CH3NH2 and its radical cation
22. Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane
23. An ab initio study of the [formula omitted] abstraction reaction
24. A theoretical characterization of the ground state of LiC, LiC+ and LiC−
25. Dissociation energy of the ground state of PCl
26. Radiative transition probabilities and lifetimes for the band systems A [formula omitted]–X [formula omitted] and C [formula omitted]–X [formula omitted] of the BeH molecule
27. Energetic and structural features of the CH[sub 4]+O(sup 3]P)...CH[sub 3]+OH abstraction...
28. AsCl radical: The low-lying electronic states and the (1)3Π →X 3Σ− electronic transition
29. An MRCI characterization of the low-lying electronic states of the GeB molecule
30. Erratum to “Thermochemistry and kinetics of the trans-N2H2+N reaction” [Chem. Phys. Lett. 557 (2013) 37–42]
31. DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n=1–9, x=0, ±1)
32. Thermochemistry and kinetics of the trans-N2H2+N reaction
33. Theoretical study of the XP3 (X=Al, B, Ga) clusters
34. Theoretical studies of zinc phthalocyanine monomer, dimer and trimer forms
35. Theoretical calculations of energetics, structures, and rate constants for the H+CH3OH hydrogen abstraction reactions
36. An ab initio study of the ionization potential of hydrazine
37. Transition state structure, energetics, and rate constants for the F (2P)+C2H6→C2H5+HF reaction
38. Transition state structure, energetics, and rate constants for the CH4+F(2P)→CH3+HF reaction
39. Dual-level direct dynamics calculations of kinetic isotope effects for the CH4+F→CH3+HF abstraction reaction
40. Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical
41. The low-lying electronic states of PCl
42. Radiative transition probabilities and lifetimes for the band systems (1) 3Π–X3Σ− and (2) 3Σ−–X3Σ− of the isovalent molecules BeC, MgC, and CaC
43. About the benzotriazole tautomerism: an ab initio study
44. A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN
45. A MRSDCI characterization of the ground state of CaC
46. An ab initio study of the abstraction reaction
47. An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine
48. A theoretical characterization of the ground state of LiC, LiC + and LiC −
49. Radiative transition probabilities and lifetimes for the band systems A2Π–X2Σ+ and C2Σ+–X2Σ+ of the BeH molecule
50. The ground state of ethylene
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