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Nanna Holmgaard List
Nanna Holmgaard List
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Year
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
1142015
Excited states in large molecular systems through polarizable embedding
NH List, JMH Olsen, J Kongsted
Physical Chemistry Chemical Physics 18 (30), 20234-20250, 2016
742016
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
612015
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
562012
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
532016
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
532013
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
492012
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
482013
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
452015
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
382020
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
382015
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
362016
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
322017
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
322012
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
282021
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
282014
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
252014
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
232014
Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
NH List, T Saue, P Norman
Molecular Physics, 2016
222016
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
222015
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