Water Breakup at Fe2O3–Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics

Mean Inner Potential of Liquid Water

(2020) Murat Nulati Yesibolati et al.   PHYSICAL REVIEW LETTERS

The Quest for Accurate Liquid Water Properties from First Principles

(2018) Luis Ruiz Pestana et al.   Journal of Physical Chemistry Letters

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

(2017) Zdenek Futera et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations

(2017) Zdenek Futera et al.   Journal of Physical Chemistry C

Liquid Adsorption of Organic Compounds on Hematite α-Fe2O3 Using ReaxFF

(2017) Chung-Lim Chia et al.   LANGMUIR

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase-TiO2 Surfaces

(2016) Zdenek Futera et al.   Journal of Physical Chemistry C

Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface

(2016) Guido Falk von Rudorff et al.   Journal of Physical Chemistry Letters

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

(2016) Guido Falk von Rudorff et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field

(2016) Giuseppe Cassone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

(2015) Niall English   Energies

Liquid methanol under a static electric field

(2015) Giuseppe Cassone et al.   JOURNAL OF CHEMICAL PHYSICS

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

(2015) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perspectives on atmospheric CO2 fixation in inorganic and biomimetic structures

(2014) Niall J. English et al.   COORDINATION CHEMISTRY REVIEWS

Proton Conduction in Water Ices under an Electric Field

(2014) Giuseppe Cassone et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

(2014) Arindam Bankura et al.   Journal of Physical Chemistry C

Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study

(2014) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Miller experiments in atomistic computer simulations

(2014) A. M. Saitta et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamical properties of physically adsorbed water molecules at the TiO2 rutile-(110) surface

(2013) Niall J. English   CHEMICAL PHYSICS LETTERS

Room temperature compressibility and diffusivity of liquid water from first principles

(2013) Fabiano Corsetti et al.   JOURNAL OF CHEMICAL PHYSICS

Water adsorption and dissociation on α-Fe2O3(0001): PBE+U calculations

(2013) Manh-Thuong Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Spatial distribution of adsorbed water layers at the TiO2 rutile and anatase interfaces

(2012) Ritwik S. Kavathekar et al.   CHEMICAL PHYSICS LETTERS

DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase

(2012) Antonio Tilocca et al.   Journal of Physical Chemistry C

Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2interfaces

(2012) Niall J. English et al.   MOLECULAR PHYSICS

Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO2(110)' ”

(2012) Li-Min Liu et al.   PHYSICAL REVIEW B

Comment on “Structure and dynamics of liquid water on rutile TiO2(110)”

(2012) David J. Wesolowski et al.   PHYSICAL REVIEW B

Ab InitioMolecular Dynamics Study of Dissociation of Water under an Electric Field

(2012) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS

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

Understanding the Surface Potential of Water

(2011) Shawn M. Kathmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces

(2011) Ritwik S. Kavathekar et al.   MOLECULAR PHYSICS

Molecular dynamics study of water in contact with the TiO2rutile-110, 100, 101, 001 and anatase-101, 001 surface

(2011) Ritwik S. Kavathekar et al.   MOLECULAR PHYSICS

Structure of the RutileTiO2(011)Surface in an Aqueous Environment

(2011) U. Aschauer et al.   PHYSICAL REVIEW LETTERS

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

Titania-water interactions: a review of theoretical studies

(2010) Chenghua Sun et al.   JOURNAL OF MATERIALS CHEMISTRY

Hydroxide Ions at the Water/Anatase TiO2(101) Interface: Structure and Electronic States from First Principles Molecular Dynamics

(2010) Hongzhi Cheng et al.   LANGMUIR

Structure and dynamics of liquid water on rutileTiO2(110)

(2010) Li-Min Liu et al.   PHYSICAL REVIEW B

Improved photoelectrochemical performance of Ti-doped α-Fe2O3 thin films by surface modification with fluoride

(2009) Yong-Sheng Hu et al.   CHEMICAL COMMUNICATIONS

NiFe-oxide electrocatalysts for the oxygen evolution reaction on Ti doped hematite photoelectrodes

(2009) Alan Kleiman-Shwarsctein et al.   ELECTROCHEMISTRY COMMUNICATIONS

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)

(2009) Ulrich Aschauer et al.   Journal of Physical Chemistry C

Hydrogen Bonds and Vibrations of Water on (110) Rutile

(2009) Nitin Kumar et al.   Journal of Physical Chemistry C

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Pt-Doped α-Fe2O3Thin Films Active for Photoelectrochemical Water Splitting

(2008) Yong-Sheng Hu et al.   CHEMISTRY OF MATERIALS

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

(2008) James D Kubicki et al.   GEOCHEMICAL TRANSACTIONS

Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface

(2008) G. Mattioli et al.   Journal of Physical Chemistry C

Electrodeposition of α-Fe2O3 Doped with Mo or Cr as Photoanodes for Photocatalytic Water Splitting

(2008) Alan Kleiman-Shwarsctein et al.   Journal of Physical Chemistry C

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