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pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/cphc.201600734openalex-snapshot

Acidity Constant (pKa) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods

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P ACKMOL : A package for building initial configurations for molecular dynamics simulations

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Effect of the damping function in dispersion corrected density functional theory

inferredcites →https://doi.org/10.1006/jcat.2001.3246openalex-snapshot

Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

inferredcites →https://doi.org/10.1006/jcis.1996.0666openalex-snapshot

Intrinsic Proton Affinity of Reactive Surface Groups of Metal (Hydr)oxides: The Bond Valence Principle

inferredcites →https://doi.org/10.1006/jssc.1996.7135openalex-snapshot

X-Ray Diffraction, FTIR, and NMR Characterization of Sol–Gel Alumina Doped with Lanthanum and Cerium

inferredcites →https://doi.org/10.1007/s11270-011-0925-3openalex-snapshot

Fluoride Removal from Aqueous Solutions by Boehmite

inferredcites →https://doi.org/10.1016/0021-9797(89)90284-1openalex-snapshot

Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach

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The Jerusalem symposia on quantum chemistry and biochemistry

inferredcites →https://doi.org/10.1016/j.gca.2012.07.010openalex-snapshot

Absolute acidity of clay edge sites from ab-initio simulations

inferredcites →https://doi.org/10.1016/j.gca.2013.06.043openalex-snapshot

Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

inferredcites →https://doi.org/10.1016/j.jcis.2014.10.069openalex-snapshot

Fluoride removal mechanism of bayerite/boehmite nanocomposites: Roles of the surface hydroxyl groups and the nitrate anions

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Time-dependent surface speciation of oxalate at the water-boehmite (γ-AlOOH) interface: implications for dissolution

inferredcites →https://doi.org/10.1016/s0927-7757(98)00798-5openalex-snapshot

The surface chemistry of Bayer process solids: a review

inferredcites →https://doi.org/10.1021/acs.cgd.8b00394openalex-snapshot

Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms

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Effect of Cr(III) Adsorption on the Dissolution of Boehmite Nanoparticles in Caustic Solution

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Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

inferredcites →https://doi.org/10.1021/acs.jpcc.8b00278openalex-snapshot

Predicting Surface Energies and Particle Morphologies of Boehmite (γ-AlOOH) from Density Functional Theory

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The Organic−Mineral Interface in Bone Is Predominantly Polysaccharide

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Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

inferredcites →https://doi.org/10.1021/ie901841gopenalex-snapshot

Boehmite Dissolution Model Based on Simulant Data

inferredcites →https://doi.org/10.1021/jp0363287openalex-snapshot

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field

inferredcites →https://doi.org/10.1021/jp2032884openalex-snapshot

Splitting Water on Metal Oxide Surfaces

inferredcites →https://doi.org/10.1021/jp3000812openalex-snapshot

Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

inferredcites →https://doi.org/10.1021/jp710664hopenalex-snapshot

Accurate Determination of Oxide Nanoparticle Size and Shape Based on X-Ray Powder Pattern Simulation: Application to Boehmite AlOOH

inferredcites →https://doi.org/10.1021/jp810059wopenalex-snapshot

Theoretical Investigations of the Relaxation and Reconstruction of the γ-AlO(OH) Boehmite (101) Surface and Boehmite Nanorods

inferredcites →https://doi.org/10.1021/jp983729ropenalex-snapshot

Dissociation of Water at the MgO(100)−Water Interface: Comparison of Theory with Experiment

inferredcites →https://doi.org/10.1038/363529a0openalex-snapshot

Understanding the acid behaviour of zeolites from theory and experiment

inferredcites →https://doi.org/10.1038/s41586-021-03432-3openalex-snapshot

Direct assessment of the acidity of individual surface hydroxyls

inferredcites →https://doi.org/10.1039/b407086kopenalex-snapshot

Size tailoring of oxide nanoparticles by precipitation in aqueous medium. A semi-quantitative modelling

inferredcites →https://doi.org/10.1039/b802376jopenalex-snapshot

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

inferredcites →https://doi.org/10.1039/c9cc00164fopenalex-snapshot

Distinguishing between bulk and edge hydroxyl vibrational properties of 2 : 1 phyllosilicates via deuteration

inferredcites →https://doi.org/10.1063/1.2770708openalex-snapshot

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

inferredcites →https://doi.org/10.1063/1.3103886openalex-snapshot

Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates

inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

inferredcites →https://doi.org/10.1063/5.0007045openalex-snapshot

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

inferredcites →https://doi.org/10.1080/00268978700100141openalex-snapshot

A molecular dynamics simulation of a water model with intramolecular degrees of freedom

inferredcites →https://doi.org/10.1080/01496390701242111openalex-snapshot

Modeling of Boehmite Leaching from Actual Hanford High‐Level Waste Samples

inferredcites →https://doi.org/10.1080/19475411.2016.1148077openalex-snapshot

Pristine point of zero charge (p.p.z.c.) and zeta potentials of boehmite’s nanolayer and nanofiber surfaces

inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

inferredcites →https://doi.org/10.1103/physrevb.54.1703openalex-snapshot

Separable dual-space Gaussian pseudopotentials

inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot

Generalized Gradient Approximation Made Simple

inferredcites →https://doi.org/10.1107/s0021889811038970openalex-snapshot

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

inferredcites →https://doi.org/10.1126/science.aad4998openalex-snapshot

Combining theory and experiment in electrocatalysis: Insights into materials design

inferredcites →https://doi.org/10.1155/2019/9516156openalex-snapshot

Boehmite and Akaganeite 1D and 2D Mesostructures: Synthesis, Growth Mechanism, Ageing Characteristics and Surface Nanoscale Roughness Effect on Water Purification

inferredcites →https://doi.org/10.1524/zkri.1901.34.1.449openalex-snapshot

XXV. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflächen

inferredcites →https://doi.org/10.3891/acta.chem.scand.36a-0303openalex-snapshot

Deuteration of Crystalline Hydroxides. Hydrogen Bonds of gamma-AlOO(H,D) and gamma-FeOO(H,D).

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Unveiling the Structure and Dynamics of Water Confined in Colloidal Suspensions

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Influence of Desulfovibrio ferrophilus IS5 Biofilm on the Biocorrosion of Carbon Steel

inferred← citeshttps://doi.org/10.1016/j.ceramint.2026.08.166openalex-snapshot

Coupled effects of pH and directing agents on the anisotropic growth of boehmite nanocrystals

inferred← citeshttps://doi.org/10.1016/j.cocis.2024.101887openalex-snapshot

Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response

inferred← citeshttps://doi.org/10.1016/j.gca.2023.11.007openalex-snapshot

Mechanisms of Dissolution from Gibbsite Step Edges Elucidated by Ab Initio Molecular Dynamics with Enhanced Sampling

inferred← citeshttps://doi.org/10.1016/j.jcis.2024.03.144openalex-snapshot

Variations in Proton Transfer Pathways and Energetics on Pristine and Defect-Rich Quartz Surfaces in Water: Insights into the Bimodal Acidities of Quartz

inferred← citeshttps://doi.org/10.1021/acs.est.3c06595openalex-snapshot

Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c01196openalex-snapshot

A Computational Approach to the Analysis of the Initial Steps of Dehydration in Aluminum (Oxy)hydroxides

inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c03532openalex-snapshot

Molecular Mechanisms of Sorbed Ion Effects during Boehmite Particle Aggregation

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c00966openalex-snapshot

Unveiling the Structure and Dynamics of Water Confined in Colloidal Boehmite Suspensions

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Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales

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Macroscopic volume phase transitions in supramolecular gels directed by covalent crosslinking

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12 Acid–Base Reactivity at Mineral–Water Interfaces: A Viewpoint from Multiscale Simulations

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Development and Modus Operandi relating Surface Structure and Ion Complexation Modeling for Important Metal (Hydr)oxides

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Evaluation of Algal Biochar as a Supplementary Cementitious Material

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