Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase

(2011) Xiao-Dong Wen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

How to predict very large and complex crystal structures

(2010) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Dissociation of methane under high pressure

(2010) Guoying Gao et al.   JOURNAL OF CHEMICAL PHYSICS

The distorted close-packed crystal structure of methane A

(2010) H. E. Maynard-Casely et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction

(2010) Min Ji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiostudy of the formation of transparent carbon under pressure

(2010) Xiang-Feng Zhou et al.   PHYSICAL REVIEW B

Body-Centered TetragonalC4: A Viablesp3Carbon Allotrope

(2010) Koichiro Umemoto et al.   PHYSICAL REVIEW LETTERS

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

X-ray diffraction studies and equation of state of methane at 202GPa

(2009) Liling Sun et al.   CHEMICAL PHYSICS LETTERS

How to quantify energy landscapes of solids

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

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

(2009) Seonah Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ionic high-pressure form of elemental boron

(2009) Artem R. Oganov et al.   NATURE

Crystal structure and stability of magnesium borohydride from first principles

(2009) Xiang-Feng Zhou et al.   PHYSICAL REVIEW B

Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle

(2008) Artem R. Oganov et al.   EARTH AND PLANETARY SCIENCE LETTERS

Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation

(2008) Said Hamad et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enumeration of Not-Yet-Synthesized Zeolitic Zinc Imidazolate MOF Networks: A Topological and DFT Approach

(2008) I. A. Baburin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-Principles Study of Experimental and Hypothetical Mg(BH4)2 Crystal Structures

(2008) Bing Dai et al.   Journal of Physical Chemistry C

Evolutionary crystal structure prediction as a tool in materials design

(2008) Artem R Oganov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride

(2008) V. Ozolins et al.   PHYSICAL REVIEW LETTERS

High-pressure polymorphism in amino acids

(2008) Stephen A. Moggach et al.   Crystallography Reviews