Surface acidity of quartz: understanding the crystallographic control

Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

(2014) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Acidity of edge surface sites of montmorillonite and kaolinite

(2013) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

(2013) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Solution Structures and Acidity Constants of Molybdic Acid

(2013) Xiandong Liu et al.   Journal of Physical Chemistry Letters

Absolute acidity of clay edge sites from ab-initio simulations

(2012) Sami Tazi et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

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

(2012) Marialore Sulpizi et al.   Journal of Chemical Theory and Computation

A New Hypothesis for the Dissolution Mechanism of Silicates

(2012) James D. Kubicki et al.   Journal of Physical Chemistry C

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

(2011) Francesca Costanzo et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments

(2011) A. A. Skelton et al.   Journal of Physical Chemistry C

Investigating the Quartz (101̅0)/Water Interface using Classical and Ab Initio Molecular Dynamics

(2011) A. A. Skelton et al.   LANGMUIR

Crystallographic controls on uranyl binding at the quartz/water interface

(2011) Jean-François Boily et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Electrochemical and surface characterisation of carbon-film-coated piezoelectric quartz crystals

(2009) Edilson M. Pinto et al.   APPLIED SURFACE SCIENCE

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Intrasurface Hydrogen Bonding on Silica Dissolution

(2009) Shikha Nangia et al.   Journal of Physical Chemistry C

Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles

(2009) Kevin Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics of SiO2–H2O fluid near the upper critical end point from quartz solubility measurements at 10 kbar

(2008) Robert C. Newton et al.   EARTH AND PLANETARY SCIENCE LETTERS

Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions

(2008) T. S. Mahadevan et al.   Journal of Physical Chemistry C

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

(2008) Marialore Sulpizi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS