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

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

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

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

Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules

(2011) H. C. Stephen Chan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

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

(2010) Lian Yu   ACCOUNTS OF CHEMICAL RESEARCH

Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes

(2010) Emiliana D’Oria et al.   CRYSTAL GROWTH & DESIGN

Development of a Targeted Polymorph Screening Approach for a Complex Polymorphic and Highly Solvating API

(2010) Anthony M. Campeta et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

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

Polymorph Screening: Comparing a Semi-Automated Approach with a High Throughput Method

(2009) Alejandro J. Alvarez et al.   CRYSTAL GROWTH & DESIGN

Diffusion-controlled and “diffusionless” crystal growth near the glass transition temperature: Relation between liquid dynamics and growth kinetics of seven ROY polymorphs

(2009) Ye Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction

(2009) Panagiotis G. Karamertzanis et al.   Journal of Chemical Theory and Computation

The Challenges of Developing an API Crystallization Process for a Complex Polymorphic and Highly Solvating System. Part I

(2009) Brian P. Chekal et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Crystallization Force-A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals

(2008) Tonglei Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Concomitant Crystallization of ROY on Patterned Substrates: Using a High Throughput Method to Improve the Chances of Crystallization of Different Polymorphs

(2008) Aniruddh Singh et al.   CRYSTAL GROWTH & DESIGN

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

(2008) Nizar Issa et al.   CRYSTAL GROWTH & DESIGN

Computational prediction of organic crystal structures and polymorphism

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

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

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

Is the Induction Energy Important for Modeling Organic Crystals?

(2008) Gareth W. A. Welch et al.   Journal of Chemical Theory and Computation

Crystallization near Glass Transition:  Transition from Diffusion-Controlled to Diffusionless Crystal Growth Studied with Seven Polymorphs

(2008) Ye Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals

(2008) David S. Coombes et al.   MOLECULAR SIMULATION

Diffusionless Crystal Growth from Glass Has Precursor in Equilibrium Liquid

(2007) Ye Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B