Embedding beyond Electrostatics – The Role of Wave-Function Confinement
L. J. Nåbo, J. M. H. Olsen, N. H. List, L. M. Solanko, D. Wüstner, J. Kongsted,
J. Chem. Phys. 2016, 145, 104102
Excited states in Large Molecular Systems Through Polarizable Embedding
N. H. List, J. M. H. Olsen, J. Kongsted,
Phys. Chem. Chem. Phys. 2016, 18, 20234
Rotationally Averaged Linear Absorption Spectra Beyond the Electric-Dipole Approximation
N. H. List, T. Saue, P. Norman,
Mol. Phys. 2017, 115, 63
How far does a Receptor Influence Vibrational Properties of an Odorant?
A. Reese, N. H. List, J. Kongsted, I. Solov’yov,
PloS One 2016, DOI: 10.1371/journal.pone.0152345
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
M. T. P. Beerepoot, A. H. Steindal, N. H. List, J. Kongsted, J. M. H. Olsen,
J. Chem. Theory Comput. 2016, 12, 1684
Local Electric Fields and Molecular Properties in Heterogeneous Environments Through Polarizable Embedding
N. H. List, H. J. Aa. Jensen, J. Kongsted,
Phys. Chem. Chem. Phys. 2016, 18, 10070
Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations
N. H. List, R. Zaleśny, N. A. Murugan, J. Kongsted, W. Bartkowiak, H. Ågren,
J. Chem. Theory Comput. 2015, 11, 4182
Beyond the Electric-Dipole Approximation: A Formulation and Implementation of Molecular Response Theory for the Description of Absorption of Electromagnetic Field Radiation
N. H. List, J. Kauczor, T. Saue, H. J. Aa. Jensen, P. Norman,
J. Chem. Phys. 2015, 142, 244111
Benchmarking Two-Photon Absorption Cross Sections: Performance of CC2 and CAM-B3LYP
M. T. P. Beerepoot, D. H. Friese, N. H. List, J. Kongsted, K. Ruud,
Phys. Chem. Chem. Phys. 2015, 17, 19306
Design of New Fluorescent Cholesterol and Ergosterol Analogs: Insights from Theory
L. J. Nåbo, N. H. List, S. Witzke, D. Wüstner, H. Khandelia, J. Kongsted,
Biochim. Biophys. Acta Biomembr. 2015, 1848, 2188