41 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. Thermochemistry and kinetics of the trans-N2H2+N reaction
5. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
6. AsCl radical: The low-lying electronic states and the (1)3Π →X 3Σ− electronic transition
7. An MRCI characterization of the low-lying electronic states of the GeB molecule
8. Erratum to “Thermochemistry and kinetics of the trans-N2H2+N reaction” [Chem. Phys. Lett. 557 (2013) 37–42]
9. DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n=1–9, x=0, ±1)
10. Theoretical study of the XP3 (X=Al, B, Ga) clusters
11. Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study
12. Transition probabilities and molecular constants of the low-lying electronic states of the MgS molecule
13. Theoretical studies of zinc phthalocyanine monomer, dimer and trimer forms
14. Theoretical calculations of energetics, structures, and rate constants for the H+CH3OH hydrogen abstraction reactions
15. Excited states of the CaAl molecule: An MRCI study
16. An ab initio study of the ionization potential of hydrazine
17. Transition state structure, energetics, and rate constants for the F (2P)+C2H6→C2H5+HF reaction
18. Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S)+CH4→NH(X3Σ−)+CH3
19. Transition probabilities and spectroscopic properties of the low-lying states of GeC molecule
20. A MRCI study of the low-lying electronic states of the BeAl molecule
21. The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si9H12+N]
22. The low-lying electronic states of the MgAl molecule
23. Coupled-cluster study of the rotational and inversion barrier heights, equilibrium geometries and vibrational frequencies of methylamine
24. The low-lying electronic states of the GaN molecule
25. Transition state structure, energetics, and rate constants for the CH4+F(2P)→CH3+HF reaction
26. Dual-level direct dynamics calculations of kinetic isotope effects for the CH4+F→CH3+HF abstraction reaction
27. The low-lying electronic states of PCl
28. Radiative transition probabilities and lifetimes for the band systems (1) 3Π–X3Σ− and (2) 3Σ−–X3Σ− of the isovalent molecules BeC, MgC, and CaC
29. About the benzotriazole tautomerism: an ab initio study
30. A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN
31. A MRSDCI characterization of the ground state of CaC
32. Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane
33. An ab initio study of the abstraction reaction
34. An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine
35. Dissociation energy of the ground state of PCl
36. A theoretical characterization of the ground state of LiC, LiC + and LiC −
37. Radiative transition probabilities and lifetimes for the band systems A2Π–X2Σ+ and C2Σ+–X2Σ+ of the BeH molecule
38. The ground state of ethylene
39. Nuclear motion dependence of the electric field gradient at the 9Be nucleus in BeH+
40. Theoretical transition probabilities and lifetimes for the BeH+ (A1∑+-X1∑+) band system
41. The dipole moment function and spectroscopic constants for the CH+ and CD+ ion-molecules
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