Development and Assessment of New Electronic Structure Methods
Density Functional Theory, Symmetry adapted Perturbation Theory, Multimer Embeddings Schemes for Molecular Crystals
Calculations of Molecular Crystals
High-level calculations of polymorph stabilities including vibrational free energies via multimer embedding for crystal structure predictions
Calculations of Chemical Reactions
Reaction rates, activation energies, and reaction mechanisms of chemical reactions in vacuum or solution (implicit solvents)
Molecular Solid Simulations & Machine Learning
Simulations of transformations in molecular solids (polymorph transitions, solid-state reactions) via nudged-elastic band and molecular dynamics utilizing machine-learned force fields (Junior Group of Johannes Hoja)
