512 results on '"Glezakou, Vassiliki-Alexandra"'
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102. Molecular dynamics simulations of a hydrophilic MIL-160-based membrane demonstrate pressure-dependent selective uptake of industrially relevant greenhouse gases
103. Ligand control of low-frequency electron paramagnetic resonance linewidth in Cr(iii) complexes
104. Mechanistic Understanding of Catalytic Conversion of Ethanol to 1-Butene over 2D-Pillared MFI Zeolite
105. Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020)
106. Global optimization of chemical cluster structures: Methods, applications, and challenges
107. Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase
108. Molybdenum Trioxide on Anatase TiO2(101) - Formation of Monodispersed (MoO3)1 Monomers from Oligomeric (MoO3)n Clusters
109. Confinement Effects and Acid Strength in Zeolites
110. Electrocatalytic Hydrogenation of Biomass-Derived Organics: A Review
111. On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units
112. Progress and challenges in self-healing cementitious materials
113. Corrigendum: The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase
114. Berichtigung: The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase
115. Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1– (n = 1–9): Implications for Electrochemical Separations
116. Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations
117. On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units
118. General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
119. Cover Feature: Molecular‐Level Overhaul of γ‐Aminopropyl Aminosilicone/Triethylene Glycol Post‐Combustion CO 2 ‐Capture Solvents (ChemSusChem 13/2020)
120. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
121. Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
122. Molecular‐Level Overhaul of γ‐Aminopropyl Aminosilicone/Triethylene Glycol Post‐Combustion CO2‐Capture Solvents
123. NWPEsSe: An Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems
124. How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media
125. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
126. Advanced Theory and Simulation to Guide the Development of CO2 Capture Solvents.
127. Diffusion and Surface Segregation of Interstitial Ti Defects Induced by Electronic Metal-Support Interactions on a Au/TiO2 Nanocatalyst.
128. Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1- Ionic Liquid Clusters for Electrochemical Separations.
129. Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms
130. Amphilic Water‐Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless‐Steel Interfaces.
131. Molecular Insights into Redox-Active Polymer Interfaces: Solvation and Ion Valency Effects on Metal Oxyanion Selectivity.
132. Subtle changes in hydrogen bond orientation result in glassification of carbon capture solvents
133. Electrochemically Tunable Proton‐Coupled Electron Transfer in Pd‐Catalyzed Benzaldehyde Hydrogenation
134. A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning
135. The Artificial Bee Colony Algorithm for Global Optimization of Nanosized Clusters
136. Low-Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)
137. On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units
138. Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
139. Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds
140. Understanding the Role of Metal and Molecular Structure on the Electrocatalytic Hydrogenation of Oxygenated Organic Compounds
141. Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms
142. Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal–Organic Framework Nucleation
143. Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture
144. Molecular Level Understanding of the Free Energy Landscape in Early Stages of MOF Nucleation
145. Molecular Simulation of the Catalytic Regeneration of nBuLi through a Hydrometalation Route
146. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report
147. Ab initiomolecular dynamics with enhanced sampling in heterogeneous catalysis
148. Global optimization of chemical cluster structures: Methods, applications, and challenges.
149. Genesis and Stability of Hydronium Ions in Zeolite Channels
150. The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase
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