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Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials

https://doi.org/10.1021/jp037197c
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The missing term in effective pair potentials
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THE PRINCIPLES DETERMINING THE STRUCTURE OF COMPLEX IONIC CRYSTALS
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Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations
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Adsorption of Water on the TiO 2 (Rutile) (110) Surface: A Comparison of Periodic and Embedded Cluster Calculations
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Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 °C
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Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations
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High Temperature Microelectrophoresis Studies of the Rutile/Aqueous Solution Interface
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Ion Adsorption at the Rutile−Water Interface: Linking Molecular and Macroscopic Properties
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Infra-red studies of rutile surfaces. Part 2.—Hydroxylation, hydration and structure of rutile surfaces
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Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2
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Aquatic Surface Chemistry
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Role of hydrogen-bond cooperativity and free-volume fluctuations in the non-Arrhenius behavior of water self-diffusion: A continuity-of-states model
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Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
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Fluidity of Bound Hydration Layers
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Diffuse-Double Layer at a Membrane-Aqueous Interface Measured with X-Ray Standing Waves
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Mineral-Water Interface Geochemistry

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Water Breakup at Fe2O3–Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00564openalex-snapshot
Chemisorbed and Physisorbed Water at the TiO2/Water Interface
inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c01256openalex-snapshot
Studies of Dynamic Binding of Amino Acids to TiO2 Nanoparticle Surfaces by Solution NMR and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.langmuir.1c01444openalex-snapshot
Molecular-Level Understanding of the Influence of Ions and Water on HMGB1 Adsorption Induced by Surface Hydroxylation of Titanium Implants
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b01572openalex-snapshot
Ultraviolet Pretreatment of Titanium Dioxide and Tin-Doped Indium Oxide Surfaces as a Promoter of the Adsorption of Organic Molecules in Dry Deposition Processes: Light Patterning of Organic Nanowires
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b02266openalex-snapshot
Insight into the Mechanism of Antibacterial Activity of ZnO: Surface Defects Mediated Reactive Oxygen Species Even in the Dark
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.5b03603openalex-snapshot
Self-Assembled Monolayers of an Azobenzene Derivative on Silica and Their Interactions with Lysozyme
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/acs.langmuir.6b02493openalex-snapshot
Molecular Origins of the Zeta Potential
inferred← citeshttps://doi.org/10.1021/acs.langmuir.7b02044openalex-snapshot
CO2 Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b00680openalex-snapshot
Enhanced Ion Adsorption on Mineral Nanoparticles
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b00984openalex-snapshot
Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b01392openalex-snapshot
Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b01939openalex-snapshot
Atomistic Study of Zwitterionic Peptoid Antifouling Brushes
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b03984openalex-snapshot
Oxalic Acid Adsorption on Rutile: Molecular Dynamics and ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/acsami.6b05200openalex-snapshot
Aqueous Peptide–TiO2 Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms
inferred← citeshttps://doi.org/10.1021/acsanm.9b01939openalex-snapshot
In-Situ X-ray Spectroscopy of the Electric Double Layer around TiO2 Nanoparticles Dispersed in Aqueous Solution: Implications for H2 Generation
inferred← citeshttps://doi.org/10.1021/acsomega.5c06067openalex-snapshot
Role of Ion Size and Hydration in Competitive Adsorption of Alkaline Earth Metals on TiO 2 Nanoparticles: Experimental and Molecular Dynamics Insights
inferred← citeshttps://doi.org/10.1021/am3031568openalex-snapshot
Adsorption of Arginine–Glycine–Aspartate Tripeptide onto Negatively Charged Rutile (110) Mediated by Cations: The Effect of Surface Hydroxylation
inferred← citeshttps://doi.org/10.1021/am9001666openalex-snapshot
Interplay of Sequence, Conformation, and Binding at the Peptide−Titania Interface as Mediated by Water
inferred← citeshttps://doi.org/10.1021/cm702781ropenalex-snapshot
Water and Halide Adsorption to Corrosion Surfaces: Molecular Simulations of Atmospheric Interactions with Aluminum Oxyhydroxide and Gold
inferred← citeshttps://doi.org/10.1021/cr300230qopenalex-snapshot
Titanium Dioxide (Anatase and Rutile): Surface Chemistry, Liquid–Solid Interface Chemistry, and Scientific Synthesis of Supported Catalysts
inferred← citeshttps://doi.org/10.1021/ct100013qopenalex-snapshot
Acidity of the Aqueous Rutile TiO 2 (110) Surface from Density Functional Theory Based Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/ct300998zopenalex-snapshot
Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface
inferred← citeshttps://doi.org/10.1021/ct400487eopenalex-snapshot
An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces
inferred← citeshttps://doi.org/10.1021/es8016045openalex-snapshot
Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures
inferred← citeshttps://doi.org/10.1021/jacs.8b10990openalex-snapshot
Solid-State NMR and MD Study of the Structure of the Statherin Mutant SNa15 on Mineral Surfaces
inferred← citeshttps://doi.org/10.1021/jp053512eopenalex-snapshot
Solvation Behavior of Short-Chain Polystyrene Sulfonate in Aqueous Electrolyte Solutions: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/jp056442kopenalex-snapshot
Aqueous Solvation Dynamics at Metal Oxide Surfaces
inferred← citeshttps://doi.org/10.1021/jp0636569openalex-snapshot
Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface
inferred← citeshttps://doi.org/10.1021/jp065165uopenalex-snapshot
Electric Double Layer at the Rutile (110) Surface. 3. Inhomogeneous Viscosity and Diffusivity Measurement by Computer Simulations
inferred← citeshttps://doi.org/10.1021/jp066278gopenalex-snapshot
Computational Study of Proton Binding at the Rutile/Electrolyte Solution Interface
inferred← citeshttps://doi.org/10.1021/jp0666380openalex-snapshot
Molecular Dynamics Study of Water Adsorption on TiO2 Nanoparticles
inferred← citeshttps://doi.org/10.1021/jp067242ropenalex-snapshot
Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp068250aopenalex-snapshot
Comment on Parts 1 and 2 of the Series “Electric Double Layer at the Rutile (110) Surface”
inferred← citeshttps://doi.org/10.1021/jp072479oopenalex-snapshot
Electron-Stimulated Oxidation of Thin Water Films Adsorbed on TiO2(110)
inferred← citeshttps://doi.org/10.1021/jp075444xopenalex-snapshot
Well-Ordered Structure at Ionic Liquid/Rutile (110) Interface
inferred← citeshttps://doi.org/10.1021/jp1037156openalex-snapshot
On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces
inferred← citeshttps://doi.org/10.1021/jp105364zopenalex-snapshot
Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water
inferred← citeshttps://doi.org/10.1021/jp107859qopenalex-snapshot
Free Energy Calculations of the Adsorption of Amino Acid Analogues at the Aqueous Titania Interface
inferred← citeshttps://doi.org/10.1021/jp109446dopenalex-snapshot
Simulations of the Quartz(1011)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments
inferred← citeshttps://doi.org/10.1021/jp206103wopenalex-snapshot
Alkali Halide Interfacial Behavior in a Sequence of Charged Slit Pores
inferred← citeshttps://doi.org/10.1021/jp2061915openalex-snapshot
Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Na + on Peptide Adsorption
inferred← citeshttps://doi.org/10.1021/jp206733bopenalex-snapshot
Selective Adsorption of Isopropyl Alcohol Aqueous Solution on Polypropylene Surfaces: A Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/jp207272eopenalex-snapshot
A Force Field for the Interaction of Water with TiO2 Surfaces
inferred← citeshttps://doi.org/10.1021/jp207950popenalex-snapshot
Molecular Dynamics Simulations of the Adsorption and Dynamical Behavior of Single DNA Components on TiO2
inferred← citeshttps://doi.org/10.1021/jp2121593openalex-snapshot
Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution
inferred← citeshttps://doi.org/10.1021/jp301468copenalex-snapshot
Structure and Properties of Water on the Anatase TiO2(101) Surface: From Single-Molecule Adsorption to Interface Formation
inferred← citeshttps://doi.org/10.1021/jp3060729openalex-snapshot
Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution
inferred← citeshttps://doi.org/10.1021/jp307900qopenalex-snapshot
Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores
inferred← citeshttps://doi.org/10.1021/jp402139hopenalex-snapshot
ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
inferred← citeshttps://doi.org/10.1021/jp407124popenalex-snapshot
Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions
inferred← citeshttps://doi.org/10.1021/jp412295jopenalex-snapshot
Surface Charging and Interfacial Water Structure of Amphoteric Colloidal Particles
inferred← citeshttps://doi.org/10.1021/jp4128012openalex-snapshot
Dielectric Properties of Water at Rutile and Graphite Surfaces: Effect of Molecular Structure
inferred← citeshttps://doi.org/10.1021/jp711965xopenalex-snapshot
Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/jp803642copenalex-snapshot
Structural and Dielectric Properties of Quartz−Water Interfaces
inferred← citeshttps://doi.org/10.1021/jp809297copenalex-snapshot
Adsorption of Ionic Peptides on Inorganic Supports
inferred← citeshttps://doi.org/10.1021/jp901665eopenalex-snapshot
Hydrogen Bonds and Vibrations of Water on (110) Rutile
inferred← citeshttps://doi.org/10.1021/jp9109223openalex-snapshot
Peptide−TiO2 Interaction in Aqueous Solution: Conformational Dynamics of RGD Using Different Water Models
inferred← citeshttps://doi.org/10.1021/jp9118666openalex-snapshot
Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride−Electrolyte Interfaces
inferred← citeshttps://doi.org/10.1021/jz3001079openalex-snapshot
Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network
inferred← citeshttps://doi.org/10.1021/la0519913openalex-snapshot
Sorption of Uranyl Cations on a Rutile (001) Single Crystal Monitored by Surface Second-Harmonic Generation
inferred← citeshttps://doi.org/10.1021/la0610147openalex-snapshot
Hierarchical Multiscale Simulation of Electrokinetic Transport in Silica Nanochannels at the Point of Zero Charge
inferred← citeshttps://doi.org/10.1021/la061900hopenalex-snapshot
Orientation Dependence of the Isoelectric Point of TiO2 (Rutile) Surfaces
inferred← citeshttps://doi.org/10.1021/la100672fopenalex-snapshot
Hydroxide Ions at the Water/Anatase TiO2(101) Interface: Structure and Electronic States from First Principles Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/la103511copenalex-snapshot
Adsorption of R−OH Molecules on TiO2 Surfaces at the Solid−Liquid Interface
inferred← citeshttps://doi.org/10.1021/la103826popenalex-snapshot
Evaluating Glutamate and Aspartate Binding Mechanisms to Rutile (α-TiO2) via ATR-FTIR Spectroscopy and Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/la1040163openalex-snapshot
Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite
inferred← citeshttps://doi.org/10.1021/la2005826openalex-snapshot
Investigating the Quartz (1010)/Water Interface using Classical and Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/la204329dopenalex-snapshot
Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption
inferred← citeshttps://doi.org/10.1021/la303584aopenalex-snapshot
Variable Charge and Electrical Double Layer of Mineral–Water Interfaces: Silver Halides versus Metal (Hydr)Oxides
inferred← citeshttps://doi.org/10.1021/la4011955openalex-snapshot
Anatase Nanoparticle Surface Reactivity in NaCl Media: A CD–MUSIC Model Interpretation of Combined Experimental and Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1021/la503312dopenalex-snapshot
Binding Affinities of Amino Acid Analogues at the Charged Aqueous Titania Interface: Implications for Titania-Binding Peptides
inferred← citeshttps://doi.org/10.1021/la801356mopenalex-snapshot
Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework
inferred← citeshttps://doi.org/10.1021/la801787sopenalex-snapshot
Simulations of Lipid Adsorption on TiO2 Surfaces in Solution
inferred← citeshttps://doi.org/10.1021/la900611uopenalex-snapshot
Electrophoretic Study of the SnO2/Aqueous Solution Interface up to 260 °C
inferred← citeshttps://doi.org/10.1021/la902419zopenalex-snapshot
Rb+ and Sr2+ Adsorption at the TiO2 (110)−Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity
inferred← citeshttps://doi.org/10.1038/s41467-024-54631-1openalex-snapshot
Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces
inferred← citeshttps://doi.org/10.1038/s41524-020-0288-7openalex-snapshot
Molecular recognition and specificity of biomolecules to titanium dioxide from molecular dynamics simulations
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/10.1038/s42004-025-01471-9openalex-snapshot
Opportunities and challenges in modelling ligand adsorption on semiconductor nanocrystals
inferred← citeshttps://doi.org/10.1038/srep24216openalex-snapshot
Self-assembly of multilevel branched rutile-type TiO2 structures via oriented lateral and twin attachment
inferred← citeshttps://doi.org/10.1039/b415633copenalex-snapshot
Molecular dynamics simulations of the interactions between water and inorganic solids
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