An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals

(2014) Damien J. Carter et al.   Journal of Chemical Theory and Computation

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

(2014) A. Leif Hickey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicted crystal energy landscapes of porous organic cages

(2014) Edward O. Pyzer-Knapp et al.   Chemical Science

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

(2014) Hugh P. G. Thompson et al.   Chemical Science

Conformational Polymorphism

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

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

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

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

(2013) Maria Baias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The polymorphs of ROY: application of a systematic crystal structure prediction technique

(2012) Manolis Vasileiadis et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2012) David S. Palmer et al.   Journal of Chemical Theory and Computation

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

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

(2011) Andrei V. Kazantsev et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals

(2011) Matthew D. King et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

(2010) Ruoyu Li 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

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

(2009) Shyam Karki et al.   ADVANCED MATERIALS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

(2008) David S. Palmer et al.   MOLECULAR PHARMACEUTICS