225 results on '"Batagin-Neto, Augusto"'
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2. A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors
3. Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study
4. Author Correction: Date fruit melanin is primarily based on (−)-epicatechin proanthocyanidin oligomers
5. Date fruit melanin is primarily based on (−)-epicatechin proanthocyanidin oligomers
6. Reactivity of amino acids and short peptide sequences: identifying bioactive compounds via DFT calculations
7. Frog-derived peptides and neuroprotection
8. List of contributors
9. Novel quinoline photoinitiators for dimethacrylate monomer photopolymerization under UV and blue light
10. Plasmon-induced immobilization of xanthene chemosensors toward repurposing as SERS nanotags
11. On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study
12. Interaction between components of polymeric light emitting electrochemical cells: A DFT case study for MDMO-PPV/KCF3SO3/PEO system
13. Silver nanoparticles effect on drug release of metronidazole in natural rubber latex dressing
14. Over 21.0% faradaic efficiency of ambient ammonia production: Photoelectrocatalytic activity of MOF-235
15. Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
16. Effects of insecticide acephate on membrane mimetic systems: The role played by electrostatic interactions with lipid polar headgroups
17. Anticorrosive properties in 1020 steel of an alkaloid-rich extract obtained from the jaborandi biomass (Pilocarpus microphyllusstaff ex wardlew) of the pilocarpine industrial production chain
- Abstract
Graphical abstract:
18. Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
19. Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions
20. Perylene derivative films: Emission from higher singlet excited state
21. Reactivity of eumelanin building blocks: A DFT study of monomers and dimers
22. Investigation of the polymer-salt interactions in polymeric light emitting electrochemical cells: Electronic structure calculations and experimental studies
23. Enhancing gold nanoparticle immobilization on thiolated silica: utilizing neutral ligands to achieve maximum surface coverage for improved SERS substrates
24. Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study
25. Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures
26. On the sulfur doping of γ-graphdiyne: A Molecular Dynamics and DFT study
27. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics
28. Electrically Detected Magnetic Resonance Modeling and Fitting: An Equivalent Circuit Approach
29. Challenges in surface‐enhanced Raman scattering signal for ethephon detection: Theoretical and experimental approaches
30. Plasmon-Induced Immobilization of Xanthene Chemosensors Toward Repurposing as SERS Nanotags
31. Molecular modeling of low bandgap diblock co-oligomers with [formula omitted]-bridges for applications in photovoltaics
32. Improved synthesis of tetraaryl-1,4-dihydropyrrolo[3,2-b]pyrroles a promising dye for organic electronic devices: An experimental and theoretical approach
33. Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups
34. Natural cordiaquinones as strategies to inhibit the growth and biofilm formation of methicillin-sensitive and methicillin-resistant Staphylococcus spp
35. Antiviral Action against SARS-CoV-2 of a Synthetic Peptide Based on a Novel Defensin Present in the Transcriptome of the Fire Salamander (Salamandra salamandra).
36. Challenges in surface‐enhanced Raman scattering signal for ethephon detection: Theoretical and experimental approaches.
37. Chapter 18 - Frog-derived peptides and neuroprotection
38. Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles
39. Review: materials and modelling for organic photovoltaic devices
40. Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures
41. Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications
42. Controlling ions and electrons in aqueous solution: an alternative point of view of the charge-transport behavior of eumelanin-inspired material
43. Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni)
44. Visible Light Photoelectrochemical Sensor for Dopamine: Determination Using Iron Vanadate Modified Electrode
45. Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
46. Electronic descriptors for the antimalarial activity of sulfonamides
47. Synthesis and characterization of melanin in DMSO
48. MEH-PPV hypsochromic shifts in halogenated solvents induced by γ-rays
49. Neuroprotective effects on microglia and insights into the structure–activity relationship of an antioxidant peptide isolated from Pelophylax perezi
50. Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study
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