Optimal calculation of the pair correlation function for an orthorhombic system

Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune

(2013) D. Richters et al.   JETP LETTERS

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

(2013) Tod A. Pascal et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”

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Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

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First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

(2011) S Caravati et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

First-principles study of crystalline and amorphous Ge2Sb2Te5and the effects of stoichiometric defects

(2009) S Caravati et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory study of self-trapped holes in disorderedSiO2

(2009) Matteo Farnesi Camellone et al.   PHYSICAL REVIEW B

Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials

(2009) S. Caravati et al.   PHYSICAL REVIEW LETTERS

Superionic Conduction in Substoichiometric LiAl Alloy: AnAb InitioStudy

(2009) Clotilde S. Cucinotta et al.   PHYSICAL REVIEW LETTERS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression

(2008) Christopher J. Mundy et al.   JOURNAL OF CHEMICAL PHYSICS