Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces

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

Evidence of Deep Water Penetration in Silica during Stress Corrosion Fracture

(2011) F. Lechenault et al.   PHYSICAL REVIEW LETTERS

A first principles based polarizable O(N) interatomic force field for bulk silica

(2010) J. R. Kermode et al.   JOURNAL OF CHEMICAL PHYSICS

A reactive molecular dynamics simulation of the silica-water interface

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

The Dissociated Amorphous Silica Surface: Model Development and Evaluation

(2010) Ali A. Hassanali et al.   Journal of Chemical Theory and Computation

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular Dynamics Studies of the Interactions of Water and Amino Acid Analogues with Quartz Surfaces

(2009) Rebecca Notman et al.   LANGMUIR

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

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

(2008) P. Ugliengo et al.   ADVANCED MATERIALS

Silica Biomineralisation in Diatoms: The Model Organism Thalassiosira pseudonana

(2008) Manfred Sumper et al.   CHEMBIOCHEM

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

(2008) Alfonso Pedone et al.   CHEMISTRY OF MATERIALS

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

(2008) Frederik Tielens et al.   CHEMISTRY OF MATERIALS

Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations

(2008) Waheed A. Adeagbo et al.   CHEMPHYSCHEM

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stress-Driven Oxidation Chemistry of Wet Silicon Surfaces

(2008) Lucio Colombi Ciacchi et al.   Journal of Physical Chemistry C

Strain-Induced Formation of Surface Defects in Amorphous Silica: A Theoretical Prediction

(2008) Chin-Lung Kuo et al.   PHYSICAL REVIEW LETTERS

Atomistic Wear in a Single Asperity Sliding Contact

(2008) Bernd Gotsmann et al.   PHYSICAL REVIEW LETTERS

First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001)

(2008) Jeong Woo Han et al.   SURFACE SCIENCE