Atomistic theory and simulation of the morphology and structure of ionic nanoparticles

Sampling the structure of calcium carbonate nanoparticles with metadynamics

(2011) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Size and Shape Dependence of the Electronic and Spectral Properties in TiO2 Nanoparticles

(2011) Sami Auvinen et al.   Journal of Physical Chemistry C

The Structure and Dynamics of Hydrated and Hydroxylated Magnesium Oxide Nanoparticles

(2011) Dino Spagnoli et al.   LANGMUIR

Three-dimensional atomic imaging of crystalline nanoparticles

(2011) Sandra Van Aert et al.   NATURE

Computational studies of doped nanostructures

(2011) James R Chelikowsky et al.   REPORTS ON PROGRESS IN PHYSICS

The Story of a Monodisperse Gold Nanoparticle: Au25L18

(2010) Joseph F. Parker et al.   ACCOUNTS OF CHEMICAL RESEARCH

Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles

(2010) Tim Mueller et al.   ACS Nano

Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation

(2010) Filippo De Angelis   CHEMICAL PHYSICS LETTERS

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

(2010) Raffaella Demichelis et al.   JOURNAL OF MATERIALS CHEMISTRY

Safe, stable and effective nanotechnology: phase mapping of ZnS nanoparticles

(2010) C. Feigl et al.   JOURNAL OF MATERIALS CHEMISTRY

Titania-water interactions: a review of theoretical studies

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

First-Principles Study of Titania Nanoribbons: Formation, Energetics, and Electronic Properties

(2010) Tao He et al.   Journal of Physical Chemistry C

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

(2010) Paolo Raiteri et al.   Journal of Physical Chemistry C

Electronic and Optical Properties of Doped and Undoped (TiO2)n Nanoparticles

(2010) S. A. Shevlin et al.   Journal of Physical Chemistry C

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate

(2010) Paolo Raiteri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Morphology of Nanoclusters and Nanopillars Formed in Nonequilibrium Surface Growth for Catalysis Applications

(2010) Vyacheslav Gorshkov et al.   LANGMUIR

First principles study of the size effect of TiO2anatase nanoparticles in dye-sensitized solar cell

(2010) Yinkai Lei et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Computer simulation of the translocation of nanoparticles with different shapes across a lipid bilayer

(2010) Kai Yang et al.   Nature Nanotechnology

Response of nanoparticle structure to different types of surface environments: Wide-angle x-ray scattering and molecular dynamics simulations

(2010) Hengzhong Zhang et al.   PHYSICAL REVIEW B

Publisher's Note: Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica [Phys. Rev. B82, 235302 (2010)]

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Structure and dynamics of liquid water on rutileTiO2(110)

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

A self-learning algorithm for biased molecular dynamics

(2010) Gareth A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Real-Time TEM and Kinetic Monte Carlo Studies of the Coalescence of Decahedral Gold Nanoparticles

(2009) Teck H. Lim et al.   ACS Nano

Energy Minimization of Single-Walled Titanium Oxide Nanotubes

(2009) Judy N. Hart et al.   ACS Nano

Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells Models: An ab Initio Investigation

(2009) Mariachiara Pastore et al.   ACS Nano

Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles

(2009) Dino Spagnoli et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Modelling nanoscale FeS2 formation in sulfur rich conditions

(2009) A. S. Barnard et al.   JOURNAL OF MATERIALS CHEMISTRY

A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth

(2009) Gareth A. Tribello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen Bonds and Vibrations of Water on (110) Rutile

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

Experimental and computational studies of ZnS nanostructures

(2009) Said Hamad et al.   MOLECULAR SIMULATION

Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment

(2009) Mozhgan Alimohammadi et al.   NANO LETTERS

Nucleation and Growth in Structural Transformations of Nanocrystals

(2009) Michael Grünwald et al.   NANO LETTERS

Dissolution of insulating oxide materials at the molecular scale

(2009) C. André Ohlin et al.   NATURE MATERIALS

Estimation of zeta potentials of titania nanoparticles by molecular simulation

(2009) Niall J. English et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Molecular dynamics simulations of growth and properties of FeCl2–NaCl-nanoparticles in supercritical water

(2009) Norbert Lümmen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Highly conductive paper for energy-storage devices

(2009) L. Hu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Initial Stages of Template-Controlled CaCO3 Formation Revealed by Cryo-TEM

(2009) E. M. Pouget et al.   SCIENCE

Phase Transformations during Sintering of Titania Nanoparticles

(2008) Vishal N. Koparde et al.   ACS Nano

Structural Characteristics of Synthetic Amorphous Calcium Carbonate

(2008) F. Marc Michel et al.   CHEMISTRY OF MATERIALS

Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations

(2008) Istok G. Nahtigal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Theoretical Study on the Electronic Structure of ZnSe/ZnS and ZnS/ZnSe Core/Shell Nanoparticles

(2008) Biplab Goswami et al.   Journal of Physical Chemistry C

Free Energy Change of Aggregation of Nanoparticles

(2008) Dino Spagnoli et al.   Journal of Physical Chemistry C

Activating Pd by Morphology Tailoring for Oxygen Reduction

(2008) Li Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anatase TiO2 single crystals with a large percentage of reactive facets

(2008) Hua Gui Yang et al.   NATURE

Atomic structure of nanometer-sized amorphousTiO2

(2008) Hengzhong Zhang et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Stable Prenucleation Calcium Carbonate Clusters

(2008) Denis Gebauer et al.   SCIENCE