| 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 | 182 | 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 | 100 | 2016 |
| Direct observation of ultrafast hydrogen bond strengthening in liquid water J Yang, R Dettori, JPF Nunes, NH List, E Biasin, M Centurion, Z Chen, ... Nature 596, 531-535, 2021 | 83 | 2021 |
| 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 | 69 | 2015 |
| 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 | 68 | 2016 |
| 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 | 66 | 2013 |
| 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), 2020 | 62 | 2020 |
| 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 | 59 | 2012 |
| 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 | 57 | 2015 |
| 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 | 56 | 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 | 55 | 2013 |
| Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder NH List, J Knoops, J Rubio-Magnieto, J Idé, D Beljonne, P Norman, ... J. Am. Chem. Soc. 139, 14947–14953, 2017 | 54 | 2017 |
| VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments Z Rinkevicius, X Li, O Vahtras, K Ahmadzadeh, M Brand, M Ringholm, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (5), e1457, 2020 | 51 | 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 | 50 | 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 | 44 | 2015 |
| Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy NH List, AL Dempwolff, A Dreuw, P Norman, TJ Martínez Chemical science 11 (16), 4180-4193, 2020 | 41 | 2020 |
| 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 | 41 | 2012 |
| Resolving the ultrafast dynamics of the anionic green fluorescent protein chromophore in water CM Jones, NH List, TJ Martínez Chemical Science 12 (34), 11347-11363, 2021 | 38 | 2021 |
| Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S 1/S 0 conical intersection seam NH List, CM Jones, TJ Martínez Chemical Science 13 (2), 373-385, 2022 | 32 | 2022 |
| 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 | 32 | 2014 |
