Nanna Holmgaard List
Nanna Holmgaard List
Patvirtintas el. paštas
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
Excited states in large molecular systems through polarizable embedding
NH List, JMH Olsen, J Kongsted
Physical Chemistry Chemical Physics 18 (30), 20234-20250, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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