Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations

Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime

(2014) Samuele Fanetti et al.   Journal of Physical Chemistry Letters

Theory of amorphous ices

(2014) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The liquid–liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics

(2013) Jeremy C. Palmer et al.   FARADAY DISCUSSIONS

Structural cluster analysis of chemical reactions in solution

(2013) Grégoire A. Gallet et al.   JOURNAL OF CHEMICAL PHYSICS

Terminal Oxygens in Amorphous TeO2

(2013) Emma R. Barney et al.   Journal of Physical Chemistry Letters

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal fingerprint space – a novel paradigm for studying crystal-structure sets

(2010) Mario Valle et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

A simple and fast algorithm for K-medoids clustering

(2008) Hae-Sang Park et al.   EXPERT SYSTEMS WITH APPLICATIONS

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

TeO2glass properties from first principles

(2008) F. Pietrucci et al.   PHYSICAL REVIEW B