Publications

BEST-CSP publications

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs

BEST-CSP related publications

An all-atom force field for MD simulations on organosulfur and organohalogen active pharmaceutical ingredients developed from experimental sublimation enthalpies and single crystal X-ray diffraction data
Structure, Cohesion Energetics, and Hydrogen Bonding Cooperativity in Fumaric Acid and Alkyl Fumarates: Insights from Experiment and TheoryCl
One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit
Combining Sodium Profen Salts with Carbohydrates through Ionic Cocrystallization