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Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers
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Atomically dispersed Pd catalysts for the selective hydrogenation of succinic acid to γ-butyrolactone
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Unraveling the role of spatial configuration effects in phosphate adsorption by lanthanide oxides: A comparative study of positive and negative core-shell design of La-Ce bimetallic particles
inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111539openalex-snapshot
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces
inferred← citeshttps://doi.org/10.1016/j.clay.2021.106273openalex-snapshot
Polymer intercalation synthesis of glycoboehmite nanosheets
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.04.006openalex-snapshot
Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation study
inferred← citeshttps://doi.org/10.1016/j.corsci.2015.05.041openalex-snapshot
The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding
inferred← citeshttps://doi.org/10.1016/j.corsci.2021.109650openalex-snapshot
Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding
inferred← citeshttps://doi.org/10.1016/j.corsci.2021.109939openalex-snapshot
Corrosion inhibitors: physisorbed or chemisorbed?
inferred← citeshttps://doi.org/10.1016/j.gca.2013.06.043openalex-snapshot
Understanding surface acidity of gibbsite with first principles molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.jcat.2013.08.011openalex-snapshot
Tuning catalytic reactivity on metal surfaces: Insights from DFT
inferred← citeshttps://doi.org/10.1016/j.jcis.2015.05.017openalex-snapshot
Phosphate alteration of chloride behavior at the boehmite–water interface: New insights from ion-probe flow adsorption microcalorimetry
inferred← citeshttps://doi.org/10.1016/j.jcis.2021.07.115openalex-snapshot
Identification of a Grotthuss proton hopping mechanism at protonated polyhedral oligomeric silsesquioxane (POSS) – water interface
inferred← citeshttps://doi.org/10.1016/j.jcis.2022.07.062openalex-snapshot
Converting inert AlOOH into efficient electrocatalyst for oxygen evolution reaction via structural/electronic modulation
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2014.05.067openalex-snapshot
Mechanisms of chromate adsorption on boehmite
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2020.122853openalex-snapshot
The role of surface hydroxyls on the radiolysis of gibbsite and boehmite nanoplatelets
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2013.07.024openalex-snapshot
Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics
inferred← citeshttps://doi.org/10.1016/j.jmst.2021.01.071openalex-snapshot
Application of high-throughput first-principles calculations in ceramic innovation
inferred← citeshttps://doi.org/10.1016/j.nantod.2022.101445openalex-snapshot
Mechanistic understanding of the aspect ratio-dependent adjuvanticity of engineered aluminum oxyhydroxide nanorods in prophylactic vaccines
inferred← citeshttps://doi.org/10.1016/j.porgcoat.2023.107784openalex-snapshot
High flame retardancy enabled by dual clays-based multilayer nanocomposites
inferred← citeshttps://doi.org/10.1016/j.surfrep.2016.06.001openalex-snapshot
Atomic scale characterization and surface chemistry of metal modified titanate nanotubes and nanowires
inferred← citeshttps://doi.org/10.1016/j.susc.2021.121821openalex-snapshot
Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties.
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00231openalex-snapshot
Computing pKa Shifts Using Traditional Molecular Dynamics: Example of Acid–Base Indicator Dyes in Organized Solutions
inferred← citeshttps://doi.org/10.1021/acs.joc.2c01276openalex-snapshot
Recognition of Water-Induced Double-Edged Sword Effects in Photocatalytic Selective Oxidation of Toluene on Titanium Dioxide Clusters with Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b05954openalex-snapshot
Adsorption of Amino Acids and Peptides on Metal and Oxide Surfaces in Water Environment: A Synthetic and Prospective Review
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00659openalex-snapshot
Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c11368openalex-snapshot
Density Functional Theory Study on the Morphology Evolution of Hydroxylated β-Cristobalite Silica and Desilication in the Presence of Methanol
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c08074openalex-snapshot
Effect of SDBS on Crystallization Behavior of Pseudoboehmite
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c01415openalex-snapshot
Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c07838openalex-snapshot
Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08714openalex-snapshot
Surface Speciation of α-Al2O3 (1102) in Contact with Liquid Water
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b02293openalex-snapshot
Insight into the Segregation Phenomenon in Metal-Cation-Doped Aluminum Sol during the Drying Process with NO3– as Counterions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b09026openalex-snapshot
Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b10695openalex-snapshot
Water Film Adsorbed on the α-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00101openalex-snapshot
An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b00278openalex-snapshot
Predicting Surface Energies and Particle Morphologies of Boehmite (γ-AlOOH) from Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b03927openalex-snapshot
Electron- and Thermal-Stimulated Synthesis of Water on Boehmite (γ-AlOOH) Nanoplates
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02911openalex-snapshot
Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02493openalex-snapshot
Dynamics and Surface Propensity of H+ and OH– within Rigid Interfacial Water: Implications for Electrocatalysis
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b03167openalex-snapshot
Thin Water Films at Multifaceted Hematite Particle Surfaces
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b03519openalex-snapshot
Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c00966openalex-snapshot
Unveiling the Structure and Dynamics of Water Confined in Colloidal Boehmite Suspensions
inferred← citeshttps://doi.org/10.1021/acsami.5c17645openalex-snapshot
Chiral-Structured Aluminum Oxyhydroxide Nanoadjuvants for Prophylactic Vaccines
inferred← citeshttps://doi.org/10.1021/acsami.6b04375openalex-snapshot
Aluminum Nitride Hydrolysis Enabled by Hydroxyl-Mediated Surface Proton Hopping
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.7b00141openalex-snapshot
Theoretical Studies of the Formation Mechanisms, Thermodynamic Stabilities, and Water-Exchange Reactivities of Aluminum-Salicylate Complexes in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acsmaterialslett.4c02678openalex-snapshot
Geo-Responsive Chemomechanics in Aluminum Oxyhydroxide via Alkali-Driven Dehydroxylation for Supercritical Geothermal Systems
inferred← citeshttps://doi.org/10.1021/acsomega.9b00314openalex-snapshot
Advanced Filtration Membranes for the Removal of Perfluoroalkyl Species from Water
inferred← citeshttps://doi.org/10.1021/jacs.6b03446openalex-snapshot
Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters
inferred← citeshttps://doi.org/10.1021/jp307565popenalex-snapshot
AIMD Evidence of Inner Sphere Adsorption of Glycine on a Stepped (101) Boehmite AlOOH Surface
inferred← citeshttps://doi.org/10.1021/jp402530sopenalex-snapshot
Study of the Formation Mechanism of Boehmite with Different Morphology upon Surface Hydroxyls and Adsorption of Chloride Ions
inferred← citeshttps://doi.org/10.1021/jp404512qopenalex-snapshot
Water Sorption Induced Dielectric Changes in Titanate Nanowires
inferred← citeshttps://doi.org/10.1021/jp408974kopenalex-snapshot
Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries
inferred← citeshttps://doi.org/10.1021/prechem.4c00056openalex-snapshot
Water-Mediated Proton Hopping Mechanisms at the SnO 2 (110)/H 2 O Interface from Ab Initio Deep Potential Molecular Dynamics
inferred← citeshttps://doi.org/10.1038/s41578-020-0198-9openalex-snapshot
Theoretical insights into the surface physics and chemistry of redox-active oxides
inferred← citeshttps://doi.org/10.1039/c3cp44498hopenalex-snapshot
Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations
inferred← citeshttps://doi.org/10.1039/c3cp53110dopenalex-snapshot
Synthesis of γ-AlOOH nanocrystals with different morphologies due to the effect of sulfate ions and the corresponding formation mechanism study
inferred← citeshttps://doi.org/10.1039/c4cp00090kopenalex-snapshot
Large-scale synthesis and formation mechanism study of basic aluminium sulfate microcubic crystals
inferred← citeshttps://doi.org/10.1039/c5cp03095aopenalex-snapshot
DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface
inferred← citeshttps://doi.org/10.1039/c7cp01650fopenalex-snapshot
Effects of CO 2 adsorption on proton migration on a hydrated ZrO 2 surface: an ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1039/d2cp00534dopenalex-snapshot
pH dependent reactivity of boehmite surfaces from first principles molecular dynamics
inferred← citeshttps://doi.org/10.1051/matecconf/202337807005openalex-snapshot
Inhibition Mechanism of Oxalhydrazide on Reinforcing Steel in Pore Solution Contaminated by 3.5%NaCl - Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1063/1.4882280openalex-snapshot
Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results
inferred← citeshttps://doi.org/10.1088/0953-8984/26/24/244106openalex-snapshot
The amorphous silica–liquid water interface studied byab initiomolecular dynamics (AIMD): local organization in global disorder
inferred← citeshttps://doi.org/10.1088/1361-648x/ad14c8openalex-snapshot
Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy
inferred← citeshttps://doi.org/10.1134/s1029959917010040openalex-snapshot
From the soft matter-hard matter interface to bio-self-organization and hybrid systems
inferred← citeshttps://doi.org/10.1177/87560879211043558openalex-snapshot
A review of current knowledge and future trends in polymer/boehmite nanocomposites
inferred← citeshttps://doi.org/10.1246/bcsj.20180150openalex-snapshot
Interaction between a Single-Stranded DNA and a Binding Protein Viewed by the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.3390/met8020081openalex-snapshot
Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces
inferred← citeshttps://doi.org/10.5006/3050openalex-snapshot
Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion
inferred← citeshttps://doi.org/10.5936/csbj.201403002openalex-snapshot
ALUMINIUM IN BIOLOGICAL ENVIRONMENTS: A COMPUTATIONAL APPROACH
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