Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution. - Janus Juul Eriksen; Jógvan Magnus H. Olsen; Kestutis Aidas; Hans Ågren; Kurt V. Mikkelsen; Jacob Kongsted (J. Comput. Chem., 2011)

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. - Morten S. Nørby; Jógvan Magnus H. Olsen; Jacob Kongsted; Hans Jorgen Aagard Jensen (J. Comput. Chem., 2016)

Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model. - Dalibor Hrsak; Jógvan Magnus H. Olsen; Jacob Kongsted (J. Comput. Chem., 2017)

An averaged polarizable potential for multiscale modeling in phospholipid membranes. - Sarah Witzke; Nanna Holmgaard List; Jógvan Magnus H. Olsen; Casper Steinmann; Michael Petersen 001; Maarten T. P. Beerepoot; Jacob Kongsted (J. Comput. Chem., 2017)

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. - Bharath Raghavan; Florian K. Schackert; Andrea Levy; Sophia K. Johnson; Emiliano Ippoliti; Davide Mandelli; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger; Paolo Carloni (J. Chem. Inf. Model., 2023)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More. - Andrej Antalík; Andrea Levy; Sophia K. Johnson; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger (J. Chem. Inf. Model., 2025)

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations. - Andrea Levy; Andrej Antalík; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger (J. Chem. Inf. Model., 2025)