Mechanism of densification in silica glass under pressure as revealed by a bottom-up pairwise effective interaction model

Atomistic molecular dynamics simulations of shock compressed quartz

(2011) M. R. Farrow et al.   JOURNAL OF CHEMICAL PHYSICS

Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

(2010) Luis Elcoro et al.   EUROPEAN JOURNAL OF PHYSICS

ISAACS– interactive structure analysis of amorphous and crystalline systems

(2010) Sébastien Le Roux et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

(2010) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

(2010) Chris Knight et al.   Journal of Chemical Theory and Computation

High-pressure structural transformation ofSiO2glass up to 100 GPa

(2010) Tomoko Sato et al.   PHYSICAL REVIEW B

Structural and topological changes in silica glass at pressure

(2010) C. J. Benmore 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

Spectroscopic Evidence for Ultrahigh-Pressure Polymorphism inSiO2Glass

(2010) Motohiko Murakami et al.   PHYSICAL REVIEW LETTERS

Inter-tetrahedra bond angle of permanently densified silicas extracted from their Raman spectra

(2009) B Hehlen   JOURNAL OF PHYSICS-CONDENSED MATTER

Quasibinary amorphous phase in a three-dimensional system of particles with repulsive-shoulder interactions

(2008) Yu. D. Fomin et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Graining in Interaction Space:  A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range Potentials

(2008) Sergei Izvekov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sixfold-Coordinated Amorphous Polymorph ofSiO2under High Pressure

(2008) Tomoko Sato et al.   PHYSICAL REVIEW LETTERS