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The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties

https://doi.org/10.1021/ct2007154
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What this work says

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

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The pH-Dependent Surface Charging and the Points of Zero Charge
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Solid—Liquid Interfaces
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Statistical Mechanics
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Polarization of water molecules at a charged interface: second harmonic studies of the silica/water interface
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Zero-point-of-charge prediction from crystal chemistry and solvation theory
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Theoretical prediction of single-site surface-protonation equilibrium constants for oxides and silicates in water
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Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach
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Chemical Bonding at Surfaces and Interfaces
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Vibrational spectra of water at water/α-quartz (0 0 0 1) interface
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Bond-valence methods for pKa prediction: critical reanalysis and a new approach
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The interaction of proteins with solid surfaces
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Water adsorption and the wetting of metal surfaces
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Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
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Ab initio infrared spectrum of liquid water
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Estimating adsorption enthalpies and affinity sequences of monovalent electrolyte ions on oxide surfaces in aqueous solution
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Water as an Active Constituent in Cell Biology
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Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations
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Acidity of the Aqueous Rutile TiO 2 (110) Surface from Density Functional Theory Based Molecular Dynamics
inferredcites →https://doi.org/10.1021/ct100715xopenalex-snapshot
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
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First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
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Is Silica Really an Anomalous Oxide? Surface Acidity and Aqueous Hydrolysis Revisited
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Accurate pKaCalculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
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Structures and Charging of α-Alumina (0001)/Water Interfaces Studied by Sum-Frequency Vibrational Spectroscopy
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Effect of Surface Charge on the Vibrational Dynamics of Interfacial Water
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Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles
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Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques
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A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach
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Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil
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Stability of Two-Dimensional Tessellation Ice on the Hydroxylated β-Cristobalite (100) Surface
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Molecular Structure and OH-Stretch Spectra of Liquid Water Surface
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Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments
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Simulations of the Quartz(1011)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments
inferredcites →https://doi.org/10.1021/jp807550jopenalex-snapshot
Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations
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Variation of Ionic Strength Reveals the Interfacial Water Structure at a Charged Mineral Surface
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Modeling the Surface Structure and Stability of α-Quartz
inferredcites →https://doi.org/10.1021/la801356mopenalex-snapshot
Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework
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Surface properties probed by second-harmonic and sum-frequency generation
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The mechanism of dissolution of oxide minerals
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Water — an enduring mystery
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Ice nanoclusters at hydrophobic metal surfaces
inferredcites →https://doi.org/10.1038/nmat2466openalex-snapshot
Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)
inferredcites →https://doi.org/10.1038/nmat2585openalex-snapshot
Dissolution of insulating oxide materials at the molecular scale
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A homologous series of structures on the surface of SrTiO3(110)
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Surface science goes inorganic
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First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface
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Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car–Parrinello dynamics at 300 K
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Structure and stability of the (001) α-quartz surface
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Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
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Shedding light on water structure at air–aqueous interfaces: ions, lipids, and hydration
inferredcites →https://doi.org/10.1039/b924048aopenalex-snapshot
Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase
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Absorptivity of Ice I in the Range 4000–30 cm−1
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Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
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The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
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Raman intensities of single crystal ice I h
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Structural, electronic, and bonding properties of liquid water from first principles
inferredcites →https://doi.org/10.1080/00268970701724974openalex-snapshot
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
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A hybrid Gaussian and plane wave density functional scheme
inferredcites →https://doi.org/10.1080/002689797170220openalex-snapshot
A hybrid Gaussian and plane wave density functional scheme
inferredcites →https://doi.org/10.1088/0953-8984/22/28/284116openalex-snapshot
Acidity constants from DFT-based molecular dynamics simulations
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Mineral Surfaces, Geochemical Complexities, and the Origins of Life
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Theory of polarization of crystalline solids
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Electric polarization as a bulk quantity and its relation to surface charge
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Separable dual-space Gaussian pseudopotentials
inferredcites →https://doi.org/10.1103/physrevb.58.3641openalex-snapshot
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
inferredcites →https://doi.org/10.1103/physrevb.71.035413openalex-snapshot
Water adsorption on hydroxylated silica surfaces studied using the density functional theory
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Water adsorption on hydroxylated α -quartz (0001) surfaces: From monomer to flat bilayer
inferredcites →https://doi.org/10.1103/physrevlett.55.2471openalex-snapshot
Unified Approach for Molecular Dynamics and Density-Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.72.238openalex-snapshot
Vibrational spectra of water molecules at quartz/water interfaces
inferredcites →https://doi.org/10.1103/physrevlett.81.1235openalex-snapshot
Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice
inferredcites →https://doi.org/10.1103/physrevlett.94.046102openalex-snapshot
New Information on Water Interfacial Structure Revealed by Phase-Sensitive Surface Spectroscopy
inferredcites →https://doi.org/10.1116/1.2768902openalex-snapshot
Water at solid surfaces: A review of selected theoretical aspects and experiments on the subject
inferredcites →https://doi.org/10.1126/science.1131536openalex-snapshot
Ultrafast Vibrational Dynamics at Water Interfaces
inferredcites →https://doi.org/10.1126/science.264.5160.826openalex-snapshot
Surface Vibrational Spectroscopic Studies of Hydrogen Bonding and Hydrophobicity
inferredcites →https://doi.org/10.1146/annurev.physchem.52.1.357openalex-snapshot
S TRUCTURE AND B ONDING OF M OLECULES AT A QUEOUS S URFACES
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Environmental Catalysis
inferredcites →https://doi.org/10.1346/ccmn.2003.0510401openalex-snapshot
Ab Initio Determination of Edge Surface Structures for Dioctahedral 2:1 Phyllosilicates: Implications for Acid-Base Reactivity
inferredcites →https://doi.org/10.1364/josa.61.000895openalex-snapshot
Optical Constants of Water in the Infrared
inferredcites →https://doi.org/10.1364/josa.67.000902openalex-snapshot
Measurements of the optical constants of liquid H_2O and D_2O between 6 and 450 cm^−1

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

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Atomic-scale understanding of Se(IV) surface complexation on gibbsite: Insights from first-principles molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.11.120openalex-snapshot
Catalytic ozonation of Orange-G through highly interactive contributions of hematite and SBA-16 – To better understand azo-dye oxidation in nature
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2021.132618openalex-snapshot
Alginate-based nano-adsorbent materials – Bioinspired solution to mitigate hazardous environmental pollutants
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.134312openalex-snapshot
Silica-catalyzed ozonation of 17α -ethinyl-estradiol in aqueous media-to better understand the role of silica in soils
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.11.017openalex-snapshot
Substrate effects on glass formation in simple monatomic supercooled liquids
inferred← citeshttps://doi.org/10.1016/j.chemphys.2015.10.010openalex-snapshot
Effect of pH and monovalent cations on the Raman spectrum of water: Basics revisited and application to measure concentration gradients at water/solid interface in Si3N4 biomaterial
inferred← citeshttps://doi.org/10.1016/j.chroma.2022.463138openalex-snapshot
Study of microheterogeneity of silatrane-based silica surface bonding chemistry and its optimization for the synthesis of chiral stationary phases for enantioselective liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.cis.2016.05.001openalex-snapshot
Electrokinetics of the silica and aqueous electrolyte solution interface: Viscoelectric effects
inferred← citeshttps://doi.org/10.1016/j.cis.2022.102809openalex-snapshot
Perturbative vibration of the coupled hydrogen-bond (O:H–O) in water
inferred← citeshttps://doi.org/10.1016/j.cis.2026.103894openalex-snapshot
Interfacial phenomena in shale reservoirs: Molecular insights into adsorption, wettability, and nanoconfined flow
inferred← citeshttps://doi.org/10.1016/j.clay.2023.107001openalex-snapshot
Correlation of pesticide ecotoxicity with clay mineral dispersion effect on adsorption and ozonation – An approach through impact assessment on Lemna minor
inferred← citeshttps://doi.org/10.1016/j.cocis.2018.08.001openalex-snapshot
Measuring surface charge: Why experimental characterization and molecular modeling should be coupled
inferred← citeshttps://doi.org/10.1016/j.colcom.2019.100181openalex-snapshot
Recent advancements in silica nanoparticles based technologies for removal of dyes from water
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2015.10.025openalex-snapshot
Adsorption layer structure in the system of the ionic block polyamino acid copolymers/SiO2 particles
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2020.125872openalex-snapshot
Hofmeister effects in the gelling of silica nanoparticles in mixed salt solutions
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2023.132142openalex-snapshot
Adsorption of surfactant molecules onto the surface of colloidal particles: Case of like-charged species
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.134253openalex-snapshot
Effects of electric double layer on nanoscale boiling: Molecular dynamics approach
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2026.141756openalex-snapshot
Water confined in heterogeneous clay–quartz pores: Structure and dynamics from atomistic simulations
inferred← citeshttps://doi.org/10.1016/j.colsurfb.2017.06.012openalex-snapshot
Ζ potential evidences silanol heterogeneity induced by metal contaminants at the quartz surface: Implications in membrane damage
inferred← citeshttps://doi.org/10.1016/j.colsurfb.2022.112625openalex-snapshot
Molecular recognition between membrane epitopes and nearly free surface silanols explains silica membranolytic activity
inferred← citeshttps://doi.org/10.1016/j.colsurfb.2026.115964openalex-snapshot
Comparative study of hemagglutinin adsorption from influenza A H1N1, H3N2, and H5N1 strains on model surfaces using a quartz crystal microbalance
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.01.046openalex-snapshot
Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.electacta.2015.03.212openalex-snapshot
Reductive Hydrogenation of the Aqueous Rutile TiO 2 (110) Surface
inferred← citeshttps://doi.org/10.1016/j.epsl.2016.12.031openalex-snapshot
Formation and properties of water from quartz and hydrogen at high pressure and temperature
inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2025.114144openalex-snapshot
Insight into the interactions of functionalised rubber-modified silica in tyre tread compounds
inferred← citeshttps://doi.org/10.1016/j.gca.2012.07.010openalex-snapshot
Absolute acidity of clay edge sites from ab-initio simulations
inferred← citeshttps://doi.org/10.1016/j.gca.2013.04.008openalex-snapshot
Acidity of edge surface sites of montmorillonite and kaolinite
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.gca.2014.05.044openalex-snapshot
Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.gca.2015.04.005openalex-snapshot
Temperature dependence of interfacial structures and acidity of clay edge surfaces
inferred← citeshttps://doi.org/10.1016/j.gca.2015.07.015openalex-snapshot
Interfacial structures and acidity of edge surfaces of ferruginous smectites
inferred← citeshttps://doi.org/10.1016/j.gca.2017.12.021openalex-snapshot
Adsorption isotope effects of water on mesoporous silica and alumina with implications for the land-vegetation-atmosphere system
inferred← citeshttps://doi.org/10.1016/j.gca.2020.03.016openalex-snapshot
Impact of surface complexation and electrostatic interactions on pH front propagation in silica porous media
inferred← citeshttps://doi.org/10.1016/j.gca.2021.05.052openalex-snapshot
The pH dependence of the isotopic composition of boron adsorbed on amorphous silica
inferred← citeshttps://doi.org/10.1016/j.gca.2026.01.024openalex-snapshot
Atomistic mechanisms of reactive oxygen species generation via O2 adsorption and activation on corundum surfaces: implications for transition metal redox
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2018.03.034openalex-snapshot
Intrinsic affinity of acid-activated bentonite towards hydrogen and carbon dioxide
inferred← citeshttps://doi.org/10.1016/j.inoche.2025.114205openalex-snapshot
Zeolite 4A-loaded mesoporous SBA-like silicas with improved adsorptive capacity for bisphenol A removal
inferred← citeshttps://doi.org/10.1016/j.istruc.2026.112536openalex-snapshot
Effect of nano-silica coating modification on mechanical properties of CFRCM
inferred← citeshttps://doi.org/10.1016/j.jallcom.2018.11.133openalex-snapshot
CO2 capture by coal ash-derived zeolites- roles of the intrinsic basicity and hydrophilic character
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.2013.08.012openalex-snapshot
Influence of surface conductivity on the apparent zeta potential of amorphous silica nanoparticles
inferred← citeshttps://doi.org/10.1016/j.jcis.2015.01.094openalex-snapshot
Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
inferred← citeshttps://doi.org/10.1016/j.jcis.2018.01.049openalex-snapshot
Interaction of NaOH solutions with silica surfaces
inferred← citeshttps://doi.org/10.1016/j.jcis.2024.03.103openalex-snapshot
Enhanced contact flexibility from nanoparticles in capillary suspensions
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/10.1016/j.jcis.2024.05.160openalex-snapshot
Deprotonation of Formic, Acetic Acids and Bicarbonate Ion in Slit Silica Nanopores at Infinite Dilution and in the Presence of Electrolytes
inferred← citeshttps://doi.org/10.1016/j.jclepro.2024.143274openalex-snapshot
Unlocking the potential of lignin: Towards a sustainable solution for tire rubber compound reinforcement
inferred← citeshttps://doi.org/10.1016/j.jconrel.2025.113602openalex-snapshot
Surface-coated silica microparticles: In vitro and ex vivo evaluation of a preclinical extended release platform conceived for intravitreal injection
inferred← citeshttps://doi.org/10.1016/j.jece.2019.103197openalex-snapshot
Characterization of diatomaceous earth modified by organic ligands for enhanced zinc adsorption
inferred← citeshttps://doi.org/10.1016/j.jece.2020.103671openalex-snapshot
Influence of functionalization, surface area and charge distribution of SBA15-based adsorbents on CO (II) and NI (II) removal from aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.jechem.2023.03.013openalex-snapshot
Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.jeurceramsoc.2014.01.014openalex-snapshot
Ascorbic acid as a dispersant for concentrated alumina nanopowder suspensions
inferred← citeshttps://doi.org/10.1016/j.jeurceramsoc.2014.08.018openalex-snapshot
Combined effect of fructose and NaCl on the viscosity of alumina nanopowder suspensions
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2018.09.070openalex-snapshot
Acid-treated clay catalysts for organic dye ozonation – Thorough mineralization through optimum catalyst basicity and hydrophilic character
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.138966openalex-snapshot
Unraveling the resuspension and transformation of stranded oil: Mechanisms driving oil-particle aggregate formation in intertidal zones
inferred← citeshttps://doi.org/10.1016/j.jhydrol.2025.133901openalex-snapshot
Effects of hydroxylated silica surface on molecular-scale water freezing with implications for unsaturated permafrost
inferred← citeshttps://doi.org/10.1016/j.jmbbm.2018.03.021openalex-snapshot
Oxide ceramic femoral heads contribute to the oxidation of polyethylene liners in artificial hip joints
inferred← citeshttps://doi.org/10.1016/j.jmrt.2020.05.100openalex-snapshot
Modeling surface chemistry and adsorption behavior of biomimetic chitosan/silica hybrid materials
inferred← citeshttps://doi.org/10.1016/j.jngse.2015.11.023openalex-snapshot
On the adsorption and hydrodynamics behavior of H 2 S and CO 2 molecules in organic liquids inside nanoslit pores in vicinity of calcite {101¯4} surface
inferred← citeshttps://doi.org/10.1016/j.jobe.2026.115477openalex-snapshot
Experimental and numerical investigation of the hygrothermal behaviour of various building limestones
inferred← citeshttps://doi.org/10.1016/j.jssc.2014.01.002openalex-snapshot
Compositional effects on Si–OH bond length in hydrous silicates with implications for trends in the SiOH acidity
inferred← citeshttps://doi.org/10.1016/j.mcat.2025.115684openalex-snapshot
Engineered acidic porosity of glauconite-sulfonated polystyrene (G/SPS) composite for selective catalytic cracking of waste oil to biofuel
inferred← citeshttps://doi.org/10.1016/j.mee.2024.112154openalex-snapshot
Silicon microresonator arrays: A comprehensive study on fabrication techniques and pH-controlled stress-induced variations in cantilever stiffness
inferred← citeshttps://doi.org/10.1016/j.memsci.2026.125714openalex-snapshot
Non-invasive pH-responsive colloidal gate for tunable porosity and permeability in adaptive porous media
inferred← citeshttps://doi.org/10.1016/j.micromeso.2015.11.021openalex-snapshot
Amorphization of USY zeolite induced by sodium chloride and high temperature steaming
inferred← citeshttps://doi.org/10.1016/j.micromeso.2017.04.007openalex-snapshot
Acidity and basicity of zeolites: A fundamental approach
inferred← citeshttps://doi.org/10.1016/j.micromeso.2020.110276openalex-snapshot
Kinetics of the functionalization of mesoporous silica nanoparticles: Implications on surface group distributions, adsorption and catalysis
inferred← citeshttps://doi.org/10.1016/j.micromeso.2021.110989openalex-snapshot
Hydroxylation methods for mesoporous silica and their impact on surface functionalisation
inferred← citeshttps://doi.org/10.1016/j.micromeso.2026.114253openalex-snapshot
Biomimetic abiotic degradation as a sustainable tool to synthesize Stöber-type silicas with expanded mesopores of modulable size
inferred← citeshttps://doi.org/10.1016/j.mineng.2026.110683openalex-snapshot
An integrated purification process for production of high-purity quartz from vein quartz using a novel collector
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122337openalex-snapshot
Molecular perspectives of interfacial properties of the hydrogen+water mixture in contact with silica or kerogen
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.01.085openalex-snapshot
Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces
inferred← citeshttps://doi.org/10.1016/j.nocx.2023.100191openalex-snapshot
Molecular simulations of the strength enhancement of pre-stressed silica glass upon exposure to moisture
inferred← citeshttps://doi.org/10.1016/j.nxsust.2024.100094openalex-snapshot
Energy-related contaminants in subterranean waterbodies: The role of geocolloids on facilitated and hindered transport
inferred← citeshttps://doi.org/10.1016/j.palaeo.2019.109379openalex-snapshot
Armoured sponge spicules from Panarea Island (Italy): Implications for their fossil preservation
inferred← citeshttps://doi.org/10.1016/j.physrep.2022.11.001openalex-snapshot
The physics behind water irregularity
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2019.04.003openalex-snapshot
Catalytic materials based on silica and alumina: Structural features and generation of surface acidity
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2025.179231openalex-snapshot
Mineral surface-specific nanoplastic adsorption: Insights from quartz crystal microbalance experiment and molecular modeling simulations
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.140069openalex-snapshot
Recovery of waste slurry from chemical mechanical polishing via electrophoresis process
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.140268openalex-snapshot
Outer-sphere adsorption drives selective gallium separation at silica–water interfaces
inferred← citeshttps://doi.org/10.1016/j.surfin.2026.110786openalex-snapshot
How confinement tunes acidity: pKa of acetic acid from machine-learned interatomic potentials
inferred← citeshttps://doi.org/10.1016/j.surfrep.2023.100606openalex-snapshot
Vibrational spectroscopy of geochemical interfaces
inferred← citeshttps://doi.org/10.1016/j.surfrep.2025.100668openalex-snapshot
Radical surface chemistry: Augmentation of reactivity by radicals at aqueous interfaces
inferred← citeshttps://doi.org/10.1016/j.tca.2018.02.013openalex-snapshot
Correlation of hydrophilic character and surface basicity of exchanged omega-catalyzed MCR process
inferred← citeshttps://doi.org/10.1016/j.watres.2018.05.007openalex-snapshot
Temperature Enhanced Backwash
inferred← citeshttps://doi.org/10.1016/j.watres.2025.124557openalex-snapshot
Silica-coating-mediated depassivation of nanosized zero-valent iron by Fe(II) at circumneutral pH
inferred← citeshttps://doi.org/10.1017/cmn.2025.1openalex-snapshot
Engineering performance and microstructural behavior of kaolin treated with nano-materials
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c04266openalex-snapshot
Scalable Fabrication of Cataluminescent Sensing Films with Enhanced Selectivity for Iso -Butanol over Structural Isomers
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00130openalex-snapshot
Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00529openalex-snapshot
Interactions of Water with Mineral Dust Aerosol: Water Adsorption, Hygroscopicity, Cloud Condensation, and Ice Nucleation
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.4c03162openalex-snapshot
Water-Lubricated CO2 and CH4 Transport in Crystalline Silica Mesopores: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.est.1c05343openalex-snapshot
Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.est.2c07171openalex-snapshot
Acid–Base Properties of Cis-Vacant Montmorillonite Edge Surfaces: A Combined First-Principles Molecular Dynamics and Surface Complexation Modeling Approach
inferred← citeshttps://doi.org/10.1021/acs.est.6b04677openalex-snapshot
Modeling the Acid–Base Properties of Montmorillonite Edge Surfaces
inferred← citeshttps://doi.org/10.1021/acs.est.8b02504openalex-snapshot
Mechanistic Understanding of Uranyl Ion Complexation on Montmorillonite Edges: A Combined First-Principles Molecular Dynamics–Surface Complexation Modeling Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00021openalex-snapshot
Computing Surface Acidity Constants of Proton Hopping Groups from Density Functional Theory-Based Molecular Dynamics: Application to the SnO 2 (110)/H 2 O Interface
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00504openalex-snapshot
A Flexible and Generalized Constant-Potential Framework in i-PI
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00567openalex-snapshot
Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation
inferred← citeshttps://doi.org/10.1021/acs.joc.2c02104openalex-snapshot
General Approach to Silica-Supported Salens and Salophens and Their Use as Catalysts for the Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04955openalex-snapshot
Generation of Amorphous Silica Surfaces with Controlled Roughness
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b04167openalex-snapshot
Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04880openalex-snapshot
Before We Inject: Assessing the Impact of Silica-Based Aerosols on Stratospheric Chemistry via a Kinetic Model Informed by Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b02262openalex-snapshot
Competition between Displacement and Dissociation of a Strong Acid Compared to a Weak Acid Adsorbed on Silica Particle Surfaces: The Role of Adsorbed Water
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b10224openalex-snapshot
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05096openalex-snapshot
Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05282openalex-snapshot
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c03912openalex-snapshot
First-Principles Calculations of the Protonation and Weakening of Epoxy Resin under Wet Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c09688openalex-snapshot
Dielectric Properties of Water in Charged Nanopores
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c01752openalex-snapshot
The Role of Surface Chemistry in the Orientational Behavior of Water at an Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c00401openalex-snapshot
Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+-Shift Method
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b09807openalex-snapshot
Density Functional Theory Calculation of the Band Alignment of (1010) InxGa1–xN/Water Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c04451openalex-snapshot
pH-Dependent Behavior of Quartz Surfaces: Insights from XPS, DRIFT, and Potentiometric Titrations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c03451openalex-snapshot
Viscoelectric Effect Influences Electroosmotic Flow in Charge-Regulated Microchannels
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c01495openalex-snapshot
Dissociation Mechanisms of Dissolved Alkali Silicates in Sodium Hydroxide
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03576openalex-snapshot
Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03875openalex-snapshot
Reversible Formation of Silanol Groups in Two-Dimensional Siliceous Nanomaterials under Mild Hydrothermal Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c04854openalex-snapshot
Efficient Catalysis of Phosphate Ester Hydrolysis by Bare Silica
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c07581openalex-snapshot
Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c03689openalex-snapshot
Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c07251openalex-snapshot
First-Principles Simulation Study on the Weakening of Silane Coupling to Silica under Alkaline Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c06412openalex-snapshot
Influence of the Hydrogen-Bonding Environment on Vibrational Coupling in the Electrical Double Layer at the Silica/Aqueous Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c07909openalex-snapshot
Molecular Signature of an Unexpected Hydrophobization of Silica Surfaces in Lead Nitrate Solutions as Detected by Sum Frequency Generation Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c02270openalex-snapshot
Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c05113openalex-snapshot
Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c05723openalex-snapshot
Water Structure and Dynamics Near the Surfaces of Silicalite-1
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c00306openalex-snapshot
Influence of Charged Site Density on Local Electric Fields and Polar Solvent Organization at Oxide Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c03910openalex-snapshot
Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b02480openalex-snapshot
Bimodal or Trimodal? The Influence of Starting pH on Site Identity and Distribution at the Low Salt Aqueous/Silica Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b02854openalex-snapshot
Bimodal Acidity at the Amorphous Silica/Water Interface
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