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)

An improved method to predict the entropy term with the MM/PBSA approach. - Jacob Kongsted; Ulf Ryde (J. Comput. Aided Mol. Des., 2009)

How accurate are continuum solvation models for drug-like molecules? - Jacob Kongsted; Pär Söderhjelm; Ulf Ryde (J. Comput. Aided Mol. Des., 2009)

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)

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation. - Hanna Kjær; Stephan P. A. Sauer; 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)

Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes. - Morten N. Pedersen; Erik D. Hedegård; Jacob Kongsted (J. Comput. Chem., 2014)

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)

Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based Probes. - Nina P. L. Junager; Jacob Kongsted; Kira Astakhova (Sensors, 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)

Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity. - Laust Moesgaard; Peter Reinholdt; Daniel Wüstner; Jacob Kongsted (J. Chem. Inf. Model., 2020)

Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries. - Laust Moesgaard; Jacob Kongsted (J. Chem. Inf. Model., 2024)