Learning to Use the Force: Fitting Repulsive Potentials in Density

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

Lydia NEMEC, PostDoc Position, Dr., Technische Universität München, München, TUM, Chair for Theoretical Chemistry

PDF] Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials.

PDF) The Existential Face of Organization: A Literature Review

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations, MRS Communications

Hyperactive learning for data-driven interatomic potentials

PDF] Density-functional tight-binding for beginners

PDF] Density-functional tight-binding for beginners

Dr. Lydia Nemec - ZEISS Group