Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts

Pharmaceutical cocrystals: along the path to improved medicines

(2016) Naga K. Duggirala et al.   CHEMICAL COMMUNICATIONS

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

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Packing Problems: High Z′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism

(2015) Kirsty M. Steed et al.   CHEMICAL REVIEWS

Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties

(2015) Naga Kiran Duggirala et al.   CRYSTAL GROWTH & DESIGN

Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

(2015) Kreshnik Hoxha et al.   CRYSTENGCOMM

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

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

Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives

(2015) Valeska Gerhardt et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

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

Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

(2013) John Kendrick et al.   CRYSTAL GROWTH & DESIGN

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

(2013) Rajni M. Bhardwaj et al.   CRYSTAL GROWTH & DESIGN

Hydrate formation in pyridinium pamoate salts

(2013) Helene Wahl et al.   CRYSTENGCOMM

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

(2013) H. C. Stephen Chan et al.   CRYSTENGCOMM

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

Screening for cocrystals of succinic acid and 4-aminobenzoic acid

(2012) Nizar Issa et al.   CRYSTENGCOMM

WinGXandORTEP for Windows: an update

(2012) Louis J. Farrugia   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

Progress in Crystal Structure Prediction

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

Form II Caffeine: A Case Study for Confirming and Predicting Disorder in Organic Crystals

(2011) Matthew Habgood   CRYSTAL GROWTH & DESIGN

Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

(2011) Andrew D. Bond et al.   CRYSTENGCOMM

Computational prediction of salt and cocrystal structures—Does a proton position matter?

(2011) Sharmarke Mohamed et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Why do crystal structures waste molecular inversion symmetry?

(2010) Andrew D. Bond   CRYSTENGCOMM

New opportunities for materials synthesis using mechanochemistry

(2010) Tomislav Friščić   JOURNAL OF MATERIALS CHEMISTRY

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

Memantinium chloride 0.1-hydrate

(2009) Wei-Jian Lou et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Crystal structure determination of the elusive paracetamol Form III

(2009) Marc-Antoine Perrin et al.   CHEMICAL COMMUNICATIONS

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

(2009) Aurora J. Cruz-Cabeza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

(2009) Sharmarke Mohamed et al.   CRYSTAL GROWTH & DESIGN

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

Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

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

Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety

(2008) Tanise R. Shattock et al.   CRYSTAL GROWTH & DESIGN

The role of cocrystals in pharmaceutical science

(2008) Ning Shan et al.   DRUG DISCOVERY TODAY

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

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

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS