Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach

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Method for determining optimal supercell representation of interfaces

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Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations

(2015) Hegoi Manzano et al.   ACS Applied Materials & Interfaces

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Metadynamics

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A reactive molecular dynamics simulation of the silica-water interface

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

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS