60 results on '"Perpete, Eric A."'
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2. Refolding and biophysical characterization of the Caulobacter crescentus copper resistance protein, PcoB: An outer membrane protein containing an intrinsically disordered domain
3. Structural characterisation of amyloidogenic intrinsically disordered zinc finger protein isoforms DPF3b and DPF3a
4. Influence of the surrounding environment in re-naturalized β-barrel membrane proteins
5. Peptide-surfactant interactions: A combined spectroscopic and molecular dynamics simulation approach
6. The role of 2-methyl-2, 4-pentanediol in sodium dodecyl sulfate micelle dissociation unveiled by dynamic light scattering and molecular dynamics simulations
7. All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation
8. Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model
9. First crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum: Discovery of an extra-pocket in the catalytic domain responsible for its endo-activity
10. Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation
11. Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells
12. Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation
13. Photochromic molecular wires: Insights from theory
14. Ab Initio Investigation of the Hydration of Deprotonated Amino Acids
15. TD-DFT benchmark for indigoïd dyes
16. Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne
17. Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes
18. Quantitative evaluation of solvation and packing effects on the visible absorption of anthraquinone derivatives
19. Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex
20. Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor: Joint theory/experiment investigation
21. A theoretical study of the perfluoro-diarylethenes electronic spectra
22. Fluorescein isothiocyanate: Molecular characterization by theoretical calculations
23. Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene
24. Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes
25. Modelling the acidochromism of pyridylazulenes
26. Delocalisation in conjugated triazene chromophores: Insights from theory
27. Ab initio studies of the λmax of naphthoquinones dyes
28. Ab initio tools for the accurate prediction of the visible spectra of anthraquinones
29. Photochromic properties of dithienylazoles and other conjugated diarylethenes
30. An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
31. Towards the understanding of the chromatic behaviour of triphenylmethane derivatives
32. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine
33. On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study
34. A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities
35. NLO responses of small polymethineimine oligomers: A CCSD(T) study
36. A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison
37. A TD-DFT investigation of the visible spectra of fluoro-anthraquinones
38. Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
39. A theoretical investigation of the hydrated glycine cation energetics and structures
40. The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
41. Hemi-indigo photochroms: A theoretical investigation
42. On the geometries and UV/Vis spectra of substituted trans-azobenzenes
43. Time-dependent density functional theory determination of the absorption spectra of naphthoquinones
44. Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
45. Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies
46. The n → π* transition in nitroso compounds: A TD-DFT study
47. Is solvated trans-azobenzene twisted or planar?
48. Chapter 1 Calculation of hartree-fock energy derivatives in polymers
49. Theoretical investigation of the absorption spectrum of thioindigo dyes
50. Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne
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