428 results on '"Tiznado, William"'
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102. An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
103. Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations
104. Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects
105. Theoretical study of the adsorption of H on Sin clusters, (n=3–10).
106. Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si10-.
107. Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si10-.
108. Designing 3-D molecular stars
109. Theoretical study on CDK2 inhibitors using a global softness obtained from the density of the states
110. Definition of a nucleophilicity scale
111. A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin(n = 12-20) clusters
112. Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
113. Correction: Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series
114. Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues
115. Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series
116. Software for the topological analysis of the Fukui function (TAFF).
117. Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3– and [(Sn6Ge2Bi)2]4– Structures.
118. (Li6Si5)2–5: The Smallest Cluster‐Assembled Materials Based on Aromatic Si56− Rings.
119. Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems
120. Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon
121. Isoelectronic substitution from Si52− to Al5H52−: Exploration of the series Si5−(AlH)2− (n= 0–5)
122. 10-π-Electron arenes à la carte: structure and bonding of the [E–(CnHn)–E]n−6 (E = Ca, Sr, Ba; n = 6–8) complexes
123. Boron avoids cycloalkane-like structures in the LinBnH2n series
124. Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
125. New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity
126. Aromaticity of [M3(µ‐X)3X6]0/2– (M = Re and Tc, X = Cl, Br, I) Clusters Confirmed by Ring Current Analysis and Induced Magnetic Field.
127. E5M7+ (E=C–Pb, M=Li–Cs): A Source of Viable Star‐Shaped Clusters.
128. Binding studies and quantitative structure-activity relationship of 3-amino-1h-indazoles as inhibitors of gsk3 beta
129. Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives
130. Quercetin Affects Erythropoiesis and Heart Mitochondrial Function in Mice
131. Li7(BH)5+: a new thermodynamically favored star-shaped molecule
132. Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA
133. A Fukui function-guided genetic algorithm. Assessment on structural prediction of Si n ( n = 12-20) clusters.
134. Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series.
135. Stop rotating! One substitution halts the B19−motor
136. Insights into the Interactions between Maleimide Derivates and GSK3β Combining Molecular Docking and QSAR
137. Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as σ1receptor ligands
138. Kinetic study on the aromatic nucleophilic substitution reaction of 3,6-dichloro-1,2,4,5-tetrazine by biothiols
139. Minimizing the Risk of Reporting False Aromaticity and Antiaromaticity in Inorganic Heterocycles Following Magnetic Criteria
140. (E)-2-(Benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles as efficient Michael acceptors for cysteine: Real application in biological imaging
141. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combinedab initioand density functional study
142. Substituent effects on reactivity of 3-cinnamoylcoumarins with thiols of biological interest
143. Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n = 0–5) Clusters
144. Análisis directo de elementos traza en agua natural por fluorescencia de rayos X en reflexión total
145. Determinación de Cr, Mn, Fe, Co, Ni, Cu, Zn y As en aguas del río Rímac por fluorescencia de rayos-X en reflexión total
146. Is Al2Cl6 Aromatic? Cautions in Superficial NICS Interpretation
147. Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters
148. Theoretical design of stable small aluminium–magnesium binary clusters
149. 10-π-Electron arenes à la carte: structure and bonding of the [E–(CnHn)–E]n−6 (E = Ca, Sr, Ba; n = 6–8) complexes.
150. Boron avoids cycloalkane-like structures in the LinBnH2n series.
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