105 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. Redox-based sensing controls bacterial chemotaxis to copper
11. Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation
12. Propriétés associées au désordre et mécanisme d'agrégation d'une nouvelle IDP amyloïdogène:la protéine à doigts de zinc DPF3a
13. Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells
14. Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation
15. Photochromic molecular wires: Insights from theory
16. Ab Initio Investigation of the Hydration of Deprotonated Amino Acids
17. TD-DFT benchmark for indigoïd dyes
18. Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne
19. Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes
20. Quantitative evaluation of solvation and packing effects on the visible absorption of anthraquinone derivatives
21. Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex
22. Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor: Joint theory/experiment investigation
23. A theoretical study of the perfluoro-diarylethenes electronic spectra
24. Fluorescein isothiocyanate: Molecular characterization by theoretical calculations
25. Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene
26. Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes
27. Modelling the acidochromism of pyridylazulenes
28. Delocalisation in conjugated triazene chromophores: Insights from theory
29. Ab initio studies of the λmax of naphthoquinones dyes
30. Ab initio tools for the accurate prediction of the visible spectra of anthraquinones
31. Photochromic properties of dithienylazoles and other conjugated diarylethenes
32. An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
33. Towards the understanding of the chromatic behaviour of triphenylmethane derivatives
34. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine
35. On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study
36. A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities
37. NLO responses of small polymethineimine oligomers: A CCSD(T) study
38. A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison
39. A TD-DFT investigation of the visible spectra of fluoro-anthraquinones
40. Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
41. A theoretical investigation of the hydrated glycine cation energetics and structures
42. The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
43. Hemi-indigo photochroms: A theoretical investigation
44. On the geometries and UV/Vis spectra of substituted trans-azobenzenes
45. Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers
46. Thioindigo dyes: Highly accurate visible spectra with TD-DFT
47. Second-order Moller-Plesset evaluation of the bond length alternation of several series of linear oligomers
48. Ab initio investigation of the structures and properties of polyaminoborane
49. Time-dependent density functional theory determination of the absorption spectra of naphthoquinones
50. Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
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