pH-Dependent Inversion of Hofmeister Trends in the Water Structure of the Electrical Double Layer
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June 2017 |
Free-Energy Landscape of the Dissolution of Gibbsite at High pH
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March 2018 |
Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide
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March 2014 |
In Situ X-ray Absorption Study of Surface Complexes: Selenium Oxyanions on agr-FeOOH
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November 1987 |
Counterion Effect on Interfacial Water at Charged Interfaces and Its Relevance to the Hofmeister Series
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April 2014 |
Prediction of the speciation of alkaline earths adsorbed on mineral surfaces in salt solutions
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May 2006 |
Lead and selenite adsorption at water–goethite interfaces from first principles
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August 2017 |
Get charged up: Nonlinear optical voltammetry for quantifying the thermodynamics and electrostatics of metal cations at aqueous/oxide interfaces
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October 2010 |
Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)–Water Interface
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April 2015 |
23 Na and 133 Cs NMR study of cation adsorption on mineral surfaces: Local environments, dynamics, and effects of mixed cations
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December 1997 |
XAFS study of Cu model compounds and Cu 2+ sorption products on amorphous SiO 2 , γ-Al 2 O 3 , and anatase
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January 2000 |
XAFS Spectroscopy Study of Cu(II) Sorption on Amorphous SiO2and γ-Al2O3: Effect of Substrate and Time on Sorption Complexes
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December 1998 |
The Effect of Substrate Type and 2,2′-Bipyridine on the Sorption of Copper(II) on Silica and Alumina
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January 1996 |
Competitive Adsorption of Heavy Metals by Soils
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July 1986 |
Copper uptake by silica and iron oxide under high surface coverage conditions: surface charge and sorption equilibrium modeling
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December 2003 |
Calorimetric study of alkali and alkaline-earth cation adsorption and exchange at the quartz-solution interface
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October 2017 |
How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces
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January 2016 |
Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations
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June 2013 |
Ion-specific adsorption and electroosmosis in charged amorphous porous silica
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January 2015 |
Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs + /K + on Hydrated Muscovite Mica
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March 2017 |
A reactive molecular dynamics simulation of the silica-water interface
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May 2010 |
Dissociative Water Potential for Molecular Dynamics Simulations
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August 2007 |
Interaction of NaOH solutions with silica surfaces
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April 2018 |
Understanding surface acidity of gibbsite with first principles molecular dynamics simulations
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November 2013 |
Intrinsic Acidity of Surface Sites in Calcium Silicate Hydrates and Its Implication to Their Electrokinetic Properties
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May 2014 |
p K a at Quartz/Electrolyte Interfaces
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August 2016 |
Electrolytes at the Hydroxylated (0001) α-Quartz/Water Interface: Location and Structural Effects on Interfacial Silanols by DFT-Based MD
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June 2016 |
Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface
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February 2016 |
Bimodal Acidity at the Amorphous Silica/Water Interface
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November 2015 |
Absolute acidity of clay edge sites from ab-initio simulations
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October 2012 |
The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties
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February 2012 |
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
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October 2009 |
Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles
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December 2009 |
Predicting the acidity constant of a goethite hydroxyl group from first principles
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March 2012 |
Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface
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October 2016 |
Cadmium(II) Complexes Adsorbed on Clay Edge Surfaces: Insight From First Principles Molecular Dynamics Simulation
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August 2016 |
Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)
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April 2017 |
Generalized Gradient Approximation Made Simple
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October 1996 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces
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April 2006 |
Bimodal or Trimodal? The Influence of Starting pH on Site Identity and Distribution at the Low Salt Aqueous/Silica Interface
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July 2015 |
Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution
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April 2006 |
First Solvation Shell of the Cu(II) Aqua Ion: Evidence for Fivefold Coordination
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February 2001 |
The Solvation Structure of Na + and K + in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations
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March 2012 |
Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
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December 2003 |
The Adsorption of Gases on Plane Surfaces of Glass, mica and Platinum.
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September 1918 |
Kinetics and thermodynamics of aluminum oxide nanopowder as adsorbent for Fe (III) from aqueous solution
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June 2015 |
Prediction of the p K a ’s of Aqueous Metal Ion +2 Complexes
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March 2015 |