| Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP MTP Beerepoot, DH Friese, NH List, J Kongsted, K Ruud Physical Chemistry Chemical Physics 17 (29), 19306-19314, 2015 | 108 | 2015 |
| Excited states in large molecular systems through polarizable embedding NH List, JMH Olsen, J Kongsted Physical Chemistry Chemical Physics 18 (30), 20234-20250, 2016 | 72 | 2016 |
| Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation HJAJPN Download PDF Nanna Holmgaard List, Joanna Kauczor, Trond Saue The Journal of Chemical Physics 142, 244111, 2015 | 56 | 2015 |
| Molecular-level insight into the spectral tuning mechanism of the DsRed chromophore NH List, JMH Olsen, HJA Jensen, AH Steindal, J Kongsted The Journal of Physical Chemistry Letters 3 (23), 3513-3521, 2012 | 54 | 2012 |
| Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex NH List, C Curutchet, S Knecht, B Mennucci, J Kongsted Journal of chemical theory and computation 9 (11), 4928-4938, 2013 | 51 | 2013 |
| Local electric fields and molecular properties in heterogeneous environments through polarizable embedding NH List, HJA Jensen, J Kongsted Physical Chemistry Chemical Physics 18 (15), 10070-10080, 2016 | 50 | 2016 |
| Performance of popular XC‐functionals for the description of excitation energies in GFP‐like chromophore models NH List, JM Olsen, T Rocha‐Rinza, O Christiansen, J Kongsted International Journal of Quantum Chemistry 112 (3), 789-800, 2012 | 49 | 2012 |
| The multi-configuration self-consistent field method within a polarizable embedded framework ED Hedegård, NH List, HJA Jensen, J Kongsted The Journal of chemical physics 139 (4), 044101, 2013 | 48 | 2013 |
| Accuracy of protein embedding potentials: An analysis in terms of electrostatic potentials JMH Olsen, NH List, K Kristensen, J Kongsted Journal of chemical theory and computation 11 (4), 1832-1842, 2015 | 45 | 2015 |
| Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ... The Journal of chemical physics 152 (21), 214115, 2020 | 36 | 2020 |
| Averaged solvent embedding potential parameters for multiscale modeling of molecular properties MTP Beerepoot, AH Steindal, NH List, J Kongsted, JMH Olsen Journal of chemical theory and computation 12 (4), 1684-1695, 2016 | 35 | 2016 |
| Relation between nonlinear optical properties of push–pull molecules and metric of charge transfer excitations NH List, R Zalesny, NA Murugan, J Kongsted, W Bartkowiak, H Ågren Journal of chemical theory and computation 11 (9), 4182-4188, 2015 | 35 | 2015 |
| A click chemistry approach to pleuromutilin derivatives, part 2: conjugates with acyclic nucleosides and their ribosomal binding and antibacterial activity I Dreier, S Kumar, H Søndergaard, ML Rasmussen, LH Hansen, NH List, ... Journal of Medicinal Chemistry 55 (5), 2067-2077, 2012 | 32 | 2012 |
| Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder ML Nanna Holmgaard List, Jérémie Knoops, Jenifer Rubio-Magnieto, Julien Idé ... J. Am. Chem. Soc. 139, 14947–14953, 2017 | 31 | 2017 |
| Dehydroergosterol as an Analogue for Cholesterol: Why It Mimics Cholesterol So Well or Does It? M Pourmousa, T Rog, R Mikkeli, llpo Vattulainen, LM Solanko, D Wustner, ... The Journal of Physical Chemistry B 118 (26), 7345-7357, 2014 | 28 | 2014 |
| Lanczos-driven coupled–cluster damped linear response theory for molecules in polarizable environments NH List, S Coriani, J Kongsted, O Christiansen The Journal of Chemical Physics 141 (24), 244107, 2014 | 25 | 2014 |
| Effect of chromophore encapsulation on linear and nonlinear optical properties: The case of “miniSOG”, a protein-encased flavin NH List, FM Pimenta, L Holmegaard, RL Jensen, M Etzerodt, T Schwabe, ... Physical Chemistry Chemical Physics 16 (21), 9950-9959, 2014 | 23 | 2014 |
| Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone NH List, MTP Beerepoot, JMH Olsen, B Gao, K Ruud, HJA Jensen, ... The Journal of Chemical Physics 142 (3), 034119, 2015 | 21 | 2015 |
| Embedding beyond electrostatics—The role of wave function confinement LJ Nåbo, JMH Olsen, NH List, LM Solanko, D Wüstner, J Kongsted Journal of Chemical Physics 145, 104102, 2016 | 20 | 2016 |
| Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems AH Steindal, MTP Beerepoot, M Ringholm, NH List, K Ruud, J Kongsted, ... Physical Chemistry Chemical Physics 18 (40), 28339-28352, 2016 | 20 | 2016 |
