307 results on '"Fattahi, Alireza"'
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52. Influence of H‐bonds on acidity of deoxy‐hexose sugars
53. Using solution equilibria to determine average molecular weight of the Suwannee River fulvic acids
54. Influence of remote intramolecular hydrogen bonding on the acidity of hydroxy‐1,4‐benzoquinonederivatives: A DFT study
55. Design of carboxylate-based ionic liquids (ILs) containing OH and CF3 groups; influence of intramolecular hydrogen bonds and inductive effect on the binding energy between the cation and anion of ILs, a DFT study.
56. Acidity enhancement of α‐carbon of beta diketones via hydroxyl substituents: A density functional theory study.
57. Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold.
58. Ionic liquid based on 6-amino-6-deoxy hexopyranose cation and BF4 ¯ , PF6 ¯ , and ClO4 ¯ as anions: A DFT study on the structural and electronic properties
59. Single-centered hydrogen-bonded enhanced acidity (SHEA) acids: a new class of Bronsted acids
60. The enthalpies of formation of o-, m- and p-benzoquinone: Gas-phase ion energetics, combustion calorimetry, and quantum chemical computations combined
61. Does gold cluster promote or scavenge radicals? A controversy at DFT
62. The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: A quantum chemical and computational kinetics study
63. A quantum chemical study on the OH radical quenching by natural antioxidant fisetin
64. Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKavalues
65. Why does cyclopropene have the acidity of an acetylene but the bond energy of methane?
66. Phenylcyclopropane Energetics and Characterization of Its Conjugate Base: Phenyl Substituent Effects and the C–H Bond Dissociation Energy of Cyclopropane
67. DFT investigations for “Fischer” esterification mechanism over silica-propyl-SO3H catalyst: Is the reaction reversible?
68. Ionic liquid based on 6‐amino‐6‐deoxy hexopyranose cation and BF4¯, PF6¯, and ClO4¯ as anions: A DFT study on the structural and electronic properties.
69. Does gold cluster promote or scavenge radicals? A controversy at DFT.
70. The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: A quantum chemical and computational kinetics study.
71. Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKa values.
72. Influence of a β-OH substituent on SN2 reactions of fluoroethane: Intramolecular hydrogen bonding catalysis or inhibition? A theoretical study
73. Stereoelectronic effects: a simple yet powerful tool to manipulate anion affinity
74. Power of a Remote Hydrogen Bond Donor: Anion Recognition and Structural Consequences Revealed by IR Spectroscopy
75. Calculating The Acidity of Silica Supported Alkyl Sulfonic Acids Considering the Matrix Effect: A Dft Study
76. Cooperativity effects of intramolecular OH…O interactions on pK a values of polyolalkyl sulfonic acids in the gas phase and solution: a density functional theory study
77. The intramolecular cation–π interaction of some aryl amines and its drastic influence on the basicity of them: AIM and NBO analysis
78. Excellent response of the DFT study to the calculations of accurate relative pKa value of different benzo-substituted quinuclidines
79. A study on the catalytic activity and theoretical modeling of a novel dual acidic mesoporous silica
80. Interaction of ionic liquids with the surface of silica gel using nanocluster approach: a combined density functional theory and experimental study
81. Electrostatically Defying Cation–Cation Clusters: Can Likes Attract in a Low-Polarity Environment?
82. Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study
83. Investigation of the scavenging mechanism of tyrosyl radical by hydroxybenzohydroxamic acid derivatives: A DFT study
84. INFLUENCE OF CATION-HETEROATOM (Li+, Na+, AND K+) INTERACTION ON THE STRUCTURAL AND THERMOCHEMICAL PROPERTIES OF 2′-DEOXYTHYMIDINE NUCLEOSIDE: QTAIM AND NBO ANALYZES
85. DRASTIC INFLUENCE OF BORON ATOM ON THE ACIDITY OF ALCOHOL IN BOTH GAS PHASE AND SOLUTION PHASE, A DFT STUDY
86. How hydrogen-bonded MnO4 - can influence oxidation of olefins in both gas phase and solution?
87. Computational investigation of thermochemical properties of non-natural C-nucloebases: different hydrogen-bonding preferences for non-natural Watson–Crick base pairs
88. Effect of Hydrogen Bonds on pKa Values: Importance of Networking
89. Ionic Liquid Based on α-Amino Acid Anion and N7,N9-Dimethylguaninium Cation ([dMG][AA]): Theoretical Study on the Structure and Electronic Properties
90. Conformational aspects of glutathione tripeptide: electron density topological & natural bond orbital analyses
91. DFT study on Thiotepa and Tepa interactions with their DNA receptor
92. EFFECT OF CATION RADICAL FORMATION ON REACTIVITY AND ACIDITY ENHANCEMENT OF CYTOSINE NUCLEOBASE: NATURAL BOND ORBITAL AND ATOM IN MOLECULE ANALYSIS
93. Influence of the hydrogen bonding on the basicity of selected macrocyclic amines
94. What roles do boron substitutions play in structural, tautomeric, base pairing and electronic properties of uracil? NBO & AIM analysis
95. Experimental and Computational Bridgehead C–H Bond Dissociation Enthalpies
96. Interactions of coinage metal clusters with histidine and their effects on histidine acidity; theoretical investigation
97. Influence of the water molecules (n = 1–6) on the interaction between Li+, Na+, K+ cations and indole molecule as tryptophan amino acid residue
98. Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis
99. Theoretical investigation on the structural and electronic properties of complexes formed by thymine and 2′-deoxythymidine with different anions
100. Interaction of cations with 2′-deoxythymidine nucleoside and analysis of the nature and strength of cation bonds
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