Predicting crystal structures of organic compounds

Conformational Polymorphism

(2013) Aurora J. Cruz-Cabeza et al.   CHEMICAL REVIEWS

Determination of the Crystal Structure of a New Polymorph of Theophylline

(2013) Mark D. Eddleston et al.   CHEMISTRY-A EUROPEAN JOURNAL

Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT-D Study Using Quantum Espresso

(2013) Albert M. Lund et al.   CRYSTAL GROWTH & DESIGN

Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening

(2013) Salima Z. Ismail et al.   CRYSTAL GROWTH & DESIGN

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

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

Crystal Engineering: From Molecule to Crystal

(2013) Gautam R. Desiraju   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Equilibrium structure and dynamics of organic crystals by Monte Carlo simulation: critical assessment of force fields and comparison with static packing analysis

(2013) Angelo Gavezzotti   NEW JOURNAL OF CHEMISTRY

The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal

(2013) Dejan-Krešimir Bučar et al.   Chemical Science

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

Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 Solvates

(2012) Doris E. Braun 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

The Thermodynamically Stable Form of Solid Barbituric Acid: The Enol Tautomer

(2011) Martin U. Schmidt 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

A strategy for producing predicted polymorphs: catemeric carbamazepine form V

(2011) Jean-Baptiste Arlin et al.   CHEMICAL COMMUNICATIONS

Progress in Crystal Structure Prediction

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

Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form

(2011) Doris E. Braun et al.   CRYSTAL GROWTH & DESIGN

Polymorphism − A Perspective

(2011) Joel Bernstein   CRYSTAL GROWTH & DESIGN

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

(2011) Matthew Habgood   CRYSTAL GROWTH & DESIGN

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

(2011) Sharmarke Mohamed 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

Modular and predictable assembly of porous organic molecular crystals

(2011) James T. A. Jones et al.   NATURE

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

(2011) Matthew Habgood 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

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

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

Polymorph control: past, present and future

(2008) Antonio Llinàs et al.   DRUG DISCOVERY TODAY

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

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

Improving Powder Flow Properties of Citric Acid by Crystal Hydration

(2008) Changquan (Calvin) Sun   JOURNAL OF PHARMACEUTICAL SCIENCES

Tailor-Made Force Fields for Crystal-Structure Prediction

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

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF PHYSICAL CHEMISTRY B