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. 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. Erratum to “Thermochemistry and kinetics of the trans-N2H2 + N reaction” [Chem. Phys. Lett. 557 (2013) 37–42]
29. Electronic structure and stability of transition metal acetylacetonates TM(AcAc)n (TM = Cr, Fe, Co, Ni, Cu; n = 1, 2, 3).
30. The low-lying electronic states of PCl
31. Radiative transition probabilities and lifetimes for the band systems (1) [formula omitted] and (2) [formula omitted] of the isovalent molecules BeC, MgC, and CaC
32. Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study
33. A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN
34. Transition state structure, energetics, and rate constants for the F (2P)+C2H6 →C2H5 +HF reaction
35. The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si9H12 +N]
36. Transition state structure, energetics, and rate constants for the CH4 +F(2P)→CH3 +HF reaction
37. Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical.
38. Dual-level direct dynamics calculations of kinetic isotope effects for the CH4 +F→CH3 +HF abstraction reaction
39. An ab initio study of the <f>Cl(2P)+C2H6→C2H5+HCl</f> abstraction reaction
40. An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine
41. A MRSDCI characterization of the ground state of CaC
42. A theoretical study of the BeF molecule in the X Σ state.
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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