Solvent effects on the NMR parameters of H2S and HCN. - Kurt V. Mikkelsen; Kenneth Ruud; Trygve Helgaker (J. Comput. Chem., 1999)

Microscopic polarization in ropes and films of aligned carbon nanotubes. - Lasse Jensen; Anders L. Esbensen; Per-Olof Åstrand; Kurt V. Mikkelsen (J. Comput. Methods Sci. Eng., 2006)

Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach. - Kestutis Aidas; Kurt V. Mikkelsen; Jacob Kongsted (J. Comput. Methods Sci. Eng., 2007)

Nonlinear optical properties of solvated molecules. - Kurt V. Mikkelsen (J. Comput. Methods Sci. Eng., 2010)

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)

On the importance of excited state dynamic response electron correlation in polarizable embedding methods. - Janus Juul Eriksen; Stephan P. A. Sauer; Kurt V. Mikkelsen; Hans Jorgen Aagard Jensen; Jacob Kongsted (J. Comput. Chem., 2012)