Predicting the acidity constant of a goethite hydroxyl group from first principles

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF 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

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Improving the density functional theory description of water with self-consistent polarization

(2010) Garold Murdachaew et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Thermodynamics of water modeled using ab initio simulations

(2010) Valéry Weber 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

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles

(2010) Kevin Leung et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Acidity constants from DFT-based molecular dynamics simulations

(2010) Marialore Sulpizi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Surface science studies of environmentally relevant iron (oxy)hydroxides ranging from the nano to the macro-regime

(2010) Daniel R. Strongin et al.   SURFACE SCIENCE

Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study

(2009) G. J. Martin et al.   AMERICAN MINERALOGIST

Hydrated goethite (α-FeOOH) (100) interface structure: Ordered water and surface functional groups

(2009) Sanjit K. Ghose et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic Cooperativity of Hydroxyl Groups at Metal Oxide Surfaces

(2009) Jean-François Boily 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

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pressure-temperature stability studies of FeOOH using X-ray diffraction

(2008) A.E. Gleason et al.   AMERICAN MINERALOGIST

Periodic density functional theory calculations of bulk and the (010) surface of goethite

(2008) James D Kubicki et al.   GEOCHEMICAL TRANSACTIONS

Acid–base properties of a goethite surface model: A theoretical view

(2008) Adelia J.A. Aquino et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

(2008) Michael L. Machesky et al.   LANGMUIR

On “the complete basis set limit” and plane-wave methods in first-principles simulations of water

(2008) Susan B. Rempe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Protonation of different goethite surfaces—Unified models for NaNO3 and NaCl media

(2007) J. Lützenkirchen et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE