Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

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

Progress in Crystal Structure Prediction

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

Crystal-structure prediction of pyridine with four independent molecules

(2011) Jacco van de Streek et al.   CRYSTENGCOMM

Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)

(2011) Riccardo Montis et al.   CRYSTENGCOMM

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

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

(2009) Shyam Karki et al.   ADVANCED MATERIALS

The Reemergence of Cocrystals: The Crystal Clear Writing Is on the WallIntroduction to Virtual Special Issue on Pharmaceutical Cocrystals

(2009)   CRYSTAL GROWTH & DESIGN

Pharmaceutical Cocrystals and Their Physicochemical Properties

(2009) Nate Schultheiss et al.   CRYSTAL GROWTH & DESIGN

Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes

(2009) Matthew Habgood et al.   CRYSTAL GROWTH & DESIGN

Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?

(2009) Marcus Aurelius Neumann et al.   CRYSTENGCOMM

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

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

Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

(2008) Aurora J. Cruz-Cabeza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Applying Hot-Stage Microscopy to Co-Crystal Screening: A Study of Nicotinamide with Seven Active Pharmaceutical Ingredients

(2008) David J. Berry 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

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

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

Tailor-Made Force Fields for Crystal-Structure Prediction

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