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)

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)

Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD. - Kestutis Aidas; Kiril Lanevskij; Rytis Kubilius; Liutauras Juska; Daumantas Petkevicius; Pranas Japertas (J. Comput. Chem., 2015)