175 results on '"Alparone, Andrea"'
Search Results
2. Response electric properties of α-helix polyglycines: A CAM-B3LYP DFT investigation
3. Linear and nonlinear optical properties of nucleic acid bases
4. Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra
5. Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation
6. IR and Raman spectra of nitroanthracene isomers: Substitional effects based on density functional theory study
7. Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine
8. Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
9. Spectroscopic properties of neuroleptics: IR and Raman spectra of Risperidone (Risperdal) and of its mono- and di-protonated forms
10. Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation
11. Second harmonic generation and electro-optical Pockels effect of 1- and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree–Fock and Coulomb-attenuating density functional theory investigation
12. The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[ a]pyrene isomers
13. Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers
14. Raman DFT study of dimethylnaphthalenes: isomer identification and prediction of biodegradation rate coefficients
15. Physicochemical characterization of environmental mutagens: 3-nitro-6-azabenzo[a]pyrene and its N-oxide derivative
16. Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study
17. Ionization energy and electron affinity of oligoglycines: a CAM-B3LYP density functional theory study
18. Electronic properties of neuroleptics: ionization energies of benzodiazepines
19. Prediction of mutagenic activity of nitronaphthalene isomers by infrared and Raman spectroscopy
20. Electronic and vibrational polarizabilities of the twenty naturally occurring amino acids
21. Computational study on dipole moment, polarizability and second hyperpolarizability of nitronaphthalenes
22. Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
23. Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity
24. Computational note on anharmonic infrared spectrum of naphthalene
25. Theoretical investigation of the (hyper) polarizabilities of pyrrole homologues C(sub 4)H(sub 4)XH (X = N, P, As, Sb, Bi). A coupled-cluster and density functional theory study
26. Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis
27. Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory
28. A Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers
29. Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation
30. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers
31. Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation
32. Evolution of Electric Dipole (Hyper)polarizabilities of β-Strand Polyglycine Single Chains: An ab Initio and DFT Theoretical Study
33. Nonlinear optical properties of fluorobenzenes: A Time-Dependent Hartree–Fock study
34. The effect of secondary structures on the NLO properties of single chain oligopeptides: a comparison between β-strand and α-helix polyglycines
35. Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study
36. Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation
37. Comment on: “FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene” by M. Govindarajan and M. Karabacak [Spectrochim. Acta A 85 (2012) 251–260]
38. The PAH and Nitro-PAH Concentration Profiles in Size-Segregated Urban Particulate Matter and Soil in Traffic-Related Sites in Catania, Italy
39. Density functional theory Raman spectra of cyclic selenium clusters Sen (n=5–12)
40. Corrigendum to “Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases” [Comput. Theor. Chem. 976 (2011) 188–190]
41. Computational note on the structure and vibrational spectra of organic micropollutants: 1-Ethylnaphthalene and 2-ethylnaphthalene
42. Computational note on IR and Raman spectra of neutral and protonated forms of Aripiprazole (Abilify) and its metabolite Dehydroaripiprazole
43. Electronic properties of neuroleptics: ionization energies of benzodiazepines
44. Computational note on the IR spectra of 7- and 9-hydroxyrisperidone isomers
45. The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers
46. Electronic dipole polarizabilities of polychlorinated dibenzofurans and semiempirical PM6 level performance
47. STRUCTURE, VIBRATIONAL PROPERTIES AND POLARIZABILITIES OF METHYLNAPHTHALENE ISOMERS. A QUANTUM-MECHANICAL APPROACH
48. Electronic Polarizability as a Predictor of Biodegradation Rates of Dimethylnaphthalenes. An Ab Initio and Density Functional Theory Study
49. Theoretical Investigation of the (Hyper)polarizabilities of Pyrrole Homologues C4H4XH (X = N, P, As, Sb, Bi). A Coupled-Cluster and Density Functional Theory Study
50. Second hyperpolarisability of furan homologues C4H4X (X=O, S, Se, Te): ab initio HF and DFT study
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.