77 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. Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane
22. An ab initio study of the [formula omitted] abstraction reaction
23. A theoretical characterization of the ground state of LiC, LiC+ and LiC−
24. Dissociation energy of the ground state of PCl
25. 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
26. Energetic and structural features of the CH[sub 4]+O(sup 3]P)...CH[sub 3]+OH abstraction...
27. Erratum to “Thermochemistry and kinetics of the trans-N2H2 + N reaction” [Chem. Phys. Lett. 557 (2013) 37–42]
28. Electronic structure and stability of transition metal acetylacetonates TM(AcAc)n (TM = Cr, Fe, Co, Ni, Cu; n = 1, 2, 3).
29. The low-lying electronic states of PCl
30. Radiative transition probabilities and lifetimes for the band systems (1) [formula omitted] and (2) [formula omitted] of the isovalent molecules BeC, MgC, and CaC
31. Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study
32. A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN
33. Transition state structure, energetics, and rate constants for the F (2P)+C2H6 →C2H5 +HF reaction
34. The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si9H12 +N]
35. Transition state structure, energetics, and rate constants for the CH4 +F(2P)→CH3 +HF reaction
36. Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical.
37. Dual-level direct dynamics calculations of kinetic isotope effects for the CH4 +F→CH3 +HF abstraction reaction
38. An ab initio study of the <f>Cl(2P)+C2H6→C2H5+HCl</f> abstraction reaction
39. An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine
40. A MRSDCI characterization of the ground state of CaC
41. A theoretical study of the BeF molecule in the X Σ state.
42. Thermochemistry and kinetics of the trans-N2H2+N reaction
43. Erratum: "Energetic and structural features of the CH[sub 4]+O([sup 3]P)→CH[sub 3]+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?" [J. Ch...
44. The dipole moment function and spectroscopic constants for the CH + and CD + ion-molecules
45. Theoretical transition probabilities and lifetimes for the BeH + ( A1∑+- X1∑+) band system
46. Nuclear motion dependence of the electric field gradient at the 9Be nucleus in BeH +
47. Theoretical studies of zinc phthalocyanine monomer, dimer and trimer forms
48. Theoretical calculations of energetics, structures, and rate constants for the H+CH3OH hydrogen abstraction reactions
49. Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S)+CH4 →NH(X3Σ−)+CH3
50. AsCl radical: The low-lying electronic states and the (1)3Π → X3Σ− electronic transition.
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