Metrics for measuring distances in configuration spaces

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations

(2012) David J. Wales et al.   Journal of Chemical Theory and Computation

Comment on “Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning”

(2012) Jonathan E. Moussa   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

(2011) Richard Luis Martin et al.   Journal of Chemical Information and Modeling

Similarity recognition of molecular structures by optimal atomic matching and rotational superposition

(2011) Benjamin Helmich et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

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

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

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

How to quantify energy landscapes of solids

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

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Progress and challenges in protein structure prediction

(2008) Yang Zhang   CURRENT OPINION IN STRUCTURAL BIOLOGY

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS