Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A first principles prediction of the crystal structure of C6Br2ClFH2

(2008) Alston J. Misquitta et al.   CHEMICAL PHYSICS LETTERS

Is the Induction Energy Important for Modeling Organic Crystals?

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

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

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

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

(2007) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation