Molecular Crystal Structure Prediction
- 1 January 2017
- book chapter
- Published by Elsevier BV
Abstract
No abstract availableThis publication has 95 references indexed in Scilit:
- Why don't we find more polymorphs?Acta crystallographica Section B, Structural science, crystal engineering and materials, 2013
- Determination of the Crystal Structure of a New Polymorph of TheophyllineChemistry – A European Journal, 2013
- Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic BehaviorCrystal Growth & Design, 2013
- Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 SolvatesCrystal Growth & Design, 2012
- Blind prediction of host–guest binding affinities: a new SAMPL3 challengeJournal of Computer-Aided Molecular Design, 2012
- Towards crystal structure prediction of complex organic compounds – a report on the fifth blind testActa crystallographica Section B, Structural science, crystal engineering and materials, 2011
- Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic CrystalsJournal of Chemical Theory and Computation, 2011
- Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind testActa crystallographica Section B, Structural science, crystal engineering and materials, 2009
- Accurate description of van der Waals complexes by density functional theory including empirical correctionsJournal of Computational Chemistry, 2004
- Coulomb Energy of Polar CrystalsThe Journal of Physical Chemistry B, 1997