Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

(2018) Azade YazdanYar et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

(2018) William R. Smith et al.   FLUID PHASE EQUILIBRIA

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

(2018) Tomas Martinek et al.   JOURNAL OF CHEMICAL PHYSICS

Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?

(2018) Ellen E. Bruce et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization

(2018) Josef Melcr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamical Properties of Water and Ions at the Quartz (101)–Water Interface at a Range of Solution Conditions: A Classical Molecular Dynamics Study

(2018) M. Bouhadja et al.   Journal of Physical Chemistry C

Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics

(2017) Lorenzo Agosta et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: A controversial benchmark system for water-oxide interfaces: H2O/TiO2(110)

(2017) Ulrike Diebold   JOURNAL OF CHEMICAL PHYSICS

Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations

(2017) Elise Duboué-Dijon et al.   JOURNAL OF CHEMICAL PHYSICS

Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges

(2017) Ondřej Kroutil et al.   JOURNAL OF MOLECULAR MODELING

Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

(2017) Elise Duboué-Dijon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration Structure of the Barite (001)–Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations

(2017) Jacquelyn N. Bracco et al.   Journal of Physical Chemistry C

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

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

Insights on Interfacial Structure, Dynamics, and Proton Transfer from Ultrafast Vibrational Sum Frequency Generation Spectroscopy of the Alumina(0001)/Water Interface

(2017) Aashish Tuladhar et al.   Journal of Physical Chemistry C

Ion Exchange Thermodynamics at the Rutile–Water Interface: Flow Microcalorimetric Measurements and Surface Complexation Modeling of Na–K–Rb–Cl–NO3 Adsorption

(2017) Tyler Hawkins et al.   LANGMUIR

What Controls Thermo-osmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics

(2017) Li Fu et al.   PHYSICAL REVIEW LETTERS

A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps

(2016) Ting Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution

(2016) Paola D’Angelo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface

(2016) Mark J. DelloStritto et al.   LANGMUIR

Molecular Origins of the Zeta Potential

(2016) Milan Předota et al.   LANGMUIR

Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution

(2016) Zifeng Li et al.   LANGMUIR

Phase-referenced nonlinear spectroscopy of the α-quartz/water interface

(2016) Paul E. Ohno et al.   Nature Communications

Biomedical applications of nano-titania in theranostics and photodynamic therapy

(2016) F. U. Rehman et al.   Biomaterials Science

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

(2015) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Constrained Surface Complexation Modeling: Rutile in RbCl, NaCl, and NaCF3SO3 Media to 250 °C

(2015) Michael L. Machesky et al.   Journal of Physical Chemistry C

Systematic Optimization of a Force Field for Classical Simulations of TiO2–Water Interfaces

(2015) Erik G. Brandt et al.   Journal of Physical Chemistry C

Rb+ Adsorption at the Quartz(101)–Aqueous Interface: Comparison of Resonant Anomalous X-ray Reflectivity with ab Initio Calculations

(2015) Francesco Bellucci et al.   Journal of Physical Chemistry C

Computer Simulations of Quartz (101)–Water Interface over a Range of pH Values

(2015) O. Kroutil et al.   Journal of Physical Chemistry C

On Oxygen Activation at Rutile- and Anatase-TiO2

(2015) Marta Buchalska et al.   ACS Catalysis

Introduction: Titanium Dioxide (TiO2) Nanomaterials

(2014) Xiaobo Chen et al.   CHEMICAL REVIEWS

Cooperative and Competitive Adsorption of Amino Acids with Ca2+ on Rutile (α-TiO2)

(2014) Namhey Lee et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions

(2014) Z. R. Kann et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dielectric Properties of Water at Rutile and Graphite Surfaces: Effect of Molecular Structure

(2014) Stanislav Parez et al.   Journal of Physical Chemistry C

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

(2014) Miriam Kohagen et al.   Journal of Physical Chemistry Letters

Molecular Dynamics Simulation of Anatase TiO2 Nanoparticles

(2013) George Okeke et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

(2013) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

(2013) M. Předota et al.   Journal of Physical Chemistry C

Atomic-Scale Surface Roughness of Rutile and Implications for Organic Molecule Adsorption

(2013) Kenneth J. T. Livi et al.   LANGMUIR

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

(2013) Sung-Yup Kim et al.   LANGMUIR

Recent progress in biomedical applications of titanium dioxide

(2013) Zi Fei Yin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Titanium Dioxide Nanoparticles in Food and Personal Care Products

(2012) Alex Weir et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

(2012) Sung-Yup Kim et al.   JOURNAL OF MATERIALS RESEARCH

Self-Diffusion and Viscosity in Electrolyte Solutions

(2012) Jun Soo Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering

(2012) Philip E. Mason et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Guanidinium–Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion–Protein Interactions

(2012) Mario Vazdar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

(2012) Mario Vazdar et al.   Journal of Physical Chemistry Letters

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide

(2011) Xiujuan Zhong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Adsorption of Zn2+ on the (110) Surface of TiO2 (Rutile): A Density Functional Molecular Dynamics Study

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

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of Nucleic Acid Components on Rutile (TiO2) Surfaces

(2010) H. James Cleaves et al.   ASTROBIOLOGY

Exploitation of peptide motif sequences and their use in nanobiotechnology

(2010) Kiyotaka Shiba   CURRENT OPINION IN BIOTECHNOLOGY

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Effect of Ions on the Structure of Water: Structure Making and Breaking

(2009) Yizhak Marcus   CHEMICAL REVIEWS

Rb+and Sr2+Adsorption at the TiO2(110)−Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity

(2009) Vaibhav Kohli et al.   LANGMUIR

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B