322 results on '"Aquino, Adelia J. A."'
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52. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
53. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
54. Sorption of Selected Aromatic Substances—Application of Kinetic Concepts and Quantum Mechanical Modeling
55. Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms.
56. Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model
57. Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study
58. Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots
59. Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis
60. Solvent effects on hydrogen bonds- a theoretical study
61. Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype
62. Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations
63. 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
64. Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide
65. Quantum Chemical Investigation of the Intramolecular Copigmentation Complex of an Acylated Anthocyanin
66. Structures and binding energies for complexations of different spin states of Ni and Ni to aromatic molecules
67. Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules
68. Photoacidity of the 7‐Hydroxyflavylium Cation
69. Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances
70. Effect of Hydration on Promoting Oxidative Reactions with Aluminum Oxide and Oxyhydroxide Nanoparticles
71. Chromophores inspired by the colors of fruit, flowers and wine
72. Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules
73. Lewis acid base chemistry of Bestmann's ylide, Ph3PCCO, and its bulkier analogue, (cyclohexyl)3PCCO
74. Quantum chemical evidence for the origin of the red/blue colors of Hydrangea macrophylla sepals
75. Dynamics of benzene excimer formation from the parallel-displaced dimer
76. Influence of water molecule bridges on sequestration of phenol in soil organic matter of sapric histosol
77. Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods
78. Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances.
79. Chromophores inspired by the colors of fruit, flowers and wine.
80. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex
81. The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor–acceptor junction solar cells
82. Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies
83. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment
84. Photodynamics of azomethane: a nonadiabatic surface-hopping study
85. Excited-state diproton transfer in [2,2?-bipyridyl]-3,3?-diol: the mechanism is sequential, not concerted
86. Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces
87. Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms
88. High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution
89. Isomeric Separation of Permethylated Glycans by Porous Graphitic Carbon (PGC)-LC-MS/MS at High Temperatures
90. Ab Initio Molecular Dynamics Simulations on the Hydrated Structures of Na+–Nafion Models
91. Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation
92. Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules.
93. Lewis acid base chemistry of Bestmann's ylide, Ph3PCCO, and its bulkier analogue, (cyclohexyl)3PCCO.
94. Effect of Polar Environments on the Aluminum Oxide Shell Surrounding Aluminum Particles: Simulations of Surface Hydroxyl Bonding and Charge
95. π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
96. Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.
97. Electronic Structure and Vibrational Mode Study of Nafion Membrane Interfacial Water Interactions
98. Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations
99. Isomeric Separation of Permethylated Glycans by Porous Graphitic Carbon (PGC)-LC-MS/MS at High Temperatures.
100. Properties of Complexes Formed by Na+, Mg2+, and Fe2+ Binding with Benzene Molecules
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