30 results on '"da Silva, João Bosco P."'
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2. Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2
3. Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target
4. Thiosemicarbazones as Aedes aegypti larvicidal
5. Anionic Form of Usnic Acid Promotes Lamellar to Nonlamellar Transition in DPPC and DOPC Membranes
6. Calculations of structures and reaction energy profiles of As2O3 and As4O6 species by quantum chemical methods
7. A theoretical study of the vibrational spectrum of maleimide
8. Hydrogen bond complexes of hydantoin: A theoretical study
9. A theoretical study of the hydrogen bonding between the vic-, cis- and trans-C2H2F2 isomers and hydrogen fluoride
10. Theoretical calculations of the molecular properties of maleimide and its dimer
11. Influence of the F–H⋯N hydrogen bond on the C–H isolated stretching in aromatic azines
12. Vibrational spectrum modifications of the hydrogen fluoride due to complexation with aromatic azines. An ab initio study
13. A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN
14. Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study
15. An ab initio study of the electronic and vibrational properties of pyrazine⋯HX and XH⋯pyrazine⋯HX hydrogen-bonded complexes (X=F, NC, Cl, CN and CCH)
16. Configurational and conformational analysis of some fully substituted imidazolidinic compounds: a theoretical study
17. Chemometric study of liquid water simulations. I. The parameters of the TIP4P model potential
18. Green's function matrix elements and charge transfer on the CnNH…CnNH and CnNH…NCnH (n=1 and 3) hydrogen bonded complexes
19. An application of chemometric techniques to analyze the effects of wave function modifications on the binding energies of hydrogen-bonded complexes
20. Conformational Studies on 1,2-Di- and 1,2,3-Trisubstituted Heterocycles. A Spectroscopic and Theoretical Study of 3-Acylaminopicolinic Acid Derivatives and Their N-Oxides
21. Synthesis and analgesic profile of novel N-containing heterocycle derivatives: arylidene 3-phenyl-1,2,4-oxadiazole-5-carbohydrazide
22. Vibrational intensities and directions of the dipolar derivatives of the trans- C2H2X2 (X F or Cl)
23. An application of chemometric techniques to the study of ab initio rotational constants of linear molecules
24. Effects of wave function modifications on calculated CF and CCl vibrational frequencies and infrared intensities of the dihaloethylenes
25. Transferability of thecis-andtrans-Dichloroethylene Atomic Polar Tensors
26. Effects of wave function modifications on calculated CH vibrational frequencies and infrared intensities of the dihaloethylenes
27. Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7−xNCx(x = 1 − 6): an ab initio investigation
28. Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study
29. An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl
30. An ab initio investigation of HC4NC and C5NH: two candidate molecules for interstellar detection
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