Accurate and efficient representation of intramolecular energy inab initiogeneration of crystal structures. I. Adaptive local approximate models

Can computed crystal energy landscapes help understand pharmaceutical solids?

(2016) Sarah L. Price et al.   CHEMICAL COMMUNICATIONS

Structural Properties, Order–Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms

(2016) Doris E. Braun et al.   MOLECULAR PHARMACEUTICS

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule

(2015) Manolis Vasileiadis et al.   CHEMICAL ENGINEERING SCIENCE

Facts and fictions about polymorphism

(2015) Aurora J. Cruz-Cabeza et al.   CHEMICAL SOCIETY REVIEWS

Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

(2015) Mark D. Eddleston et al.   CRYSTAL GROWTH & DESIGN

Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures

(2015) Matthew Habgood et al.   Journal of Chemical Theory and Computation

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

(2015) M. A. Neumann et al.   Nature Communications

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape

(2014) Doris E. Braun et al.   CRYSTAL GROWTH & DESIGN

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

(2014) Hugh P. G. Thompson et al.   Chemical Science

Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate

(2013) Doris E. Braun et al.   CRYSTAL GROWTH & DESIGN

The polymorphs of ROY: application of a systematic crystal structure prediction technique

(2012) Manolis Vasileiadis et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids

(2012) Ogaga G. Uzoh et al.   CRYSTAL GROWTH & DESIGN

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

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

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

Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals

(2010) Lian Yu   ACCOUNTS OF CHEMICAL RESEARCH

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

Computational prediction of organic crystal structures and polymorphism

(2008) S. L. Price   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Crystal structure prediction from first principles

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