Inverse simulated annealing for the determination of amorphous structures

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

First principles simulation of amorphous InSb

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

Optimal calculation of the pair correlation function for an orthorhombic system

(2013) Kai A. F. Röhrig et al.   PHYSICAL REVIEW E

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

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

Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

(2012) Christoph Wehmeyer et al.   JOURNAL OF CHEMICAL PHYSICS

RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

(2012) Orsolya Gereben et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS