Huan-Yu Zhou

Predictive Modeling of Paracetamol Polymorphs: Linking Basis Set and Hamiltonian Effects to an Optimized Quasi-Harmonic Lattice Dynamics Workflow

Thermodynamic properties of molecular crystals are the cornerstone of a broad range of applications, spanning pharmaceutics, organic semiconductors, and many more. The reliable modeling of these properties is usually hindered by collective influences of delicate dispersion interactions and insufficient prior knowledge....