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

A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

(2011) Güneş Demirtaş et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?

(2011) H. C. Stephen Chan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

(2011) Doris E. Braun et al.   CHEMICAL COMMUNICATIONS

Progress in Crystal Structure Prediction

(2011) John Kendrick et al.   CHEMISTRY-A EUROPEAN JOURNAL

Polymorphism in Multiple Component Crystals: Forms III and IV of Gallic Acid Monohydrate

(2011) Heather D. Clarke et al.   CRYSTAL GROWTH & DESIGN

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

(2011) Andrei V. Kazantsev et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals

(2011) A. V. Kazantsev et al.   Journal of Chemical Theory and Computation

Ab initiorandom structure searching

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

Crystal Structure Prediction and Isostructurality of Three Small Molecules

(2010) Aldi Asmadi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

(2010) Graeme M. Day et al.   CRYSTENGCOMM

Algorithms to generate the structures of molecular crystals using the method of discrete modeling of packings

(2010) A. V. Maleev et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Crystal structure prediction and isostructurality of three small organic halogen compounds

(2010) Aldi Asmadi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

(2010) Carl Henrik Görbitz 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

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

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals

(2009) Aldi Asmadi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Major Advance in Crystal Structure Prediction

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

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

(2008) Timothy G. Cooper et al.   Journal of Chemical Theory and Computation

Tailor-Made Force Fields for Crystal-Structure Prediction

(2008) Marcus A. Neumann   JOURNAL OF PHYSICAL CHEMISTRY B