200 results on '"Aquino, Adelia J. A."'
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2. Facile Access to Organostibines via Selective Organic Superbase Catalyzed Antimony‐Carbon Protonolysis.
3. A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects.
4. Synthesis and characterization of polymeric films with stress-altered aluminum particle fillers
5. Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation
6. Ab initio calculation of the excited states of nitropyrenes
7. Prediction of Phase Transition and Ignition Sensitivity of Ammonium Periodate.
8. Conical intersections and the weak fluorescence of betalains
9. The electronic transitions of analogs of red wine pyranoanthocyanin pigments
10. A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins
11. Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage
12. Theoretical O–CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules
13. A theoretical adsorption study of the inner‐core and outer‐core hydrated alkali metal cation–circumcoronene complexes.
14. Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time‐dependent density functional theory.
15. A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents.
16. A Metal Inorganic Framework Designed as a Propellant Burn Rate Modifier.
17. Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis.
18. High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model.
19. Quantum Dynamical Investigation of Dihydrogen–Hydride Exchange in a Transition-Metal Polyhydride Complex.
20. Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion.
21. Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes
22. Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers.
23. Stress-altered aluminum powder dust combustion.
24. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
25. Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers.
26. Spin-density calculation via the graphical unitary group approach.
27. Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7.
28. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
29. Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate.
30. On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission.
31. Calculation of Resonance Raman Spectra and Excited State Properties for Blue Copper Protein Model Complexes.
32. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex.
33. Intramolecular frustrated Lewis pair mediated approach to the C=O bond activation and cleavage of carbon dioxide.
34. The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
35. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
36. Sorption of Selected Aromatic Substances—Application of Kinetic Concepts and Quantum Mechanical Modeling
37. Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage.
38. Fluorescence and Phosphorescence of Flavylium Cation Analogues of Anthocyanins.
39. Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms.
40. Post-transition state dynamics and product energy partitioning following thermal excitation of the F…HCH2CN transition state: Disagreement with experiment.
41. Solvent effects on hydrogen bonds- a theoretical study
42. Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis.
43. Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches.
44. Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances.
45. Chromophores inspired by the colors of fruit, flowers and wine.
46. Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide.
47. Photoacidity of the 7‐Hydroxyflavylium Cation.
48. Photodynamics of azomethane: a nonadiabatic surface-hopping study
49. Excited-state diproton transfer in [2,2?-bipyridyl]-3,3?-diol: the mechanism is sequential, not concerted
50. Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces
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