474 results on '"Kakkar, Rita"'
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102. Metal ion selectivity of hydroxamates: A density functional study
103. Partial molar volumes and adiabatic compressibilities at infinite dilution of aminocarboxylic acids and glycylglycine in water and aqueous solutions of sodium sulphate at (288.15, 298.15 and 308.15) K
104. Novel 1‐Triazolylpyranopyrazoles as Highly Potent Anticancer Agents Obtained via MW‐Assisted Synthesis
105. Quantitative Structure Activity Relationship Study of 2,4,6-Trisubstituted-s-triazine Derivatives as Antimalarial Inhibitors of Plasmodium Falciparum Dihydrofolate Reductase
106. Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics simulations
107. The effect of solvent polarity on the antioxidant potential of echinatin, a retrochalcone, towards various ROS: a DFT thermodynamic study
108. Nitric Oxide Synthases and Their Inhibitors: A Review
109. A semiempirical MO study of tautomerism and the electronic structure of barbituric acid
110. Spectral and theoretical studies of N- p-(ethylbenzene)thiobenzohydroxamic acid metal chelates
111. QSAR studies on the mechanism of radioprotection by Hoechst 33258 analogues
112. Chapter 11 - Rhinovirus RNA Polymerase: Structure, Function, and Inhibitors
113. Trans and cis influence in square planar Pt(II) complexes: a density functional study of [PtClX(dms) 2] and related complexes
114. Theoretical studies on the mechanism of radioprotection by Hoechst 33258 derivatives
115. Density functional (DFT) study of acyloxy carbene–carbene rearrangements
116. Theoretical study of the effect of radiation on thymine
117. Structure-based virtual screening, free energy of binding and molecular dynamics simulations to propose novel inhibitors of Mtb-MurB oxidoreductase enzyme
118. Adsorptive Degradation of Phosmet Using Hierarchically Porous Calcium Oxide : An Experimental and Theoretical Study
119. Exploring structural requirements of isoform selective histone deacetylase inhibitors: a comparative in silico study
120. Combined approach of homology modeling, molecular dynamics, and docking: computer-aided drug discovery
121. Graphene and doped graphene: A comparative DFT study
122. Arousing the Reactive Fe Sites in Pyrite (FeS2) via Integration of Electronic Structure Reconfiguration and in Situ Electrochemical Topotactic Transformation for Highly Efficient Oxygen Evolution Reaction
123. Thiazolidinones: Synthesis, Reactivity, and Their Biological Applications
124. Synthesis and Reactions of Diazoketones
125. An insight into selective and potent inhibition of histone deacetylase 8 through induced-fit docking, pharmacophore modeling and QSAR studies
126. Pharmacophore modeling, 3D-QSAR and molecular docking studies of quinazolines and aminopyridines as selective inhibitors of inducible nitric oxide synthase
127. Towards understanding the molecular recognition process in Hoechst–DNA complexes
128. C 3H 4: density functional (DFT) study of structures and stabilities of isomers
129. Theoretical study of tautomeric structures and fluorescence spectra of Hoechst 33258
130. Theoretical study of the excited state intramolecular proton transfer in barbituric acid
131. Computational Studies on Reactions of Some Organic Azides with C H Bonds.
132. Structure-based virtual screening, free energy of binding and molecular dynamics simulations to propose novel inhibitors of Mtb-MurB oxidoreductase enzyme.
133. Exploring structural requirements of isoform selective histone deacetylase inhibitors: a comparative in silico study.
134. Chapter 12 - Herpesvirus Proteases: Structure, Function, and Inhibition
135. Isatin and its derivatives: a survey of recent syntheses, reactions, and applications
136. Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study.
137. Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies
138. Tertiary Butylation of Aniline Over Nanosized Zeolite Beta Catalyst
139. Nanocrystalline Hierarchical ZSM-5: An Efficient Catalyst for the Alkylation of Phenol with Cyclohexene
140. An evolving energy solution: Intermediate hydrogen storage
141. DFT studies on storage and adsorption capacities of gases on MOFs
142. Design, Synthesis and Evaluation of 1 H ‐1,2,3‐Triazol‐4‐yl‐methyl Tethered 3‐Pyrrolylisatins as Potent Anti‐Breast Cancer Agents
143. MOESM1 of Design, synthesis and biological evaluation of antimalarial activity of new derivatives of 2,4,6-s-triazine
144. First principles density functional study of the adsorption and dissociation of carbonyl compounds on magnesium oxide nanosurfaces
145. Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis
146. Design, synthesis and biological evaluation of antimalarial activity of new derivatives of 2,4,6-s-triazine
147. Hierarchical Porous Magnesium Oxide (Hr-MgO) Microspheres for Adsorption of an Organophosphate Pesticide: Kinetics, Isotherm, Thermodynamics, and DFT Studies
148. Nanocrystals of Zeolite ZSM-5 as Catalysts for the Liquid Phase Benzylation of Anisole with Benzyl Alcohol
149. Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: Size effects and the role of low-coordinated and defect sites
150. POLYVINYL ALCOHOL - MELAMINE FORMALDEHYDE FILMS AND COATINGS WITH SILVER NANO PARTICLES AS WOUND DRESSINGS IN DIABETIC FOOT DISEASE
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