The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
953 * 2014 Excited states in solution through polarizable embedding JM Olsen, K Aidas, J Kongsted
Journal of Chemical Theory and Computation 6 (12), 3721-3734, 2010
266 2010 Electronic energy transfer in condensed phase studied by a polarizable QM/MM model C Curutchet, A Muñoz-Losa, S Monti, J Kongsted, GD Scholes, ...
Journal of chemical theory and computation 5 (7), 1838-1848, 2009
238 2009 Polarizability of molecular clusters as calculated by a dipole interaction model L Jensen, PO Åstrand, A Osted, J Kongsted, KV Mikkelsen
The Journal of chemical physics 116 (10), 4001-4010, 2002
203 2002 Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein C Curutchet, J Kongsted, A Muñoz-Losa, H Hossein-Nejad, GD Scholes, ...
Journal of the American Chemical Society 133 (9), 3078-3084, 2011
139 2011 Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde CB Nielsen, O Christiansen, KV Mikkelsen, J Kongsted
The Journal of chemical physics 126 (15), 154112, 2007
138 2007 Linear response functions for coupled cluster/molecular mechanics including polarization interactions J Kongsted, A Osted, KV Mikkelsen, O Christiansen
The Journal of chemical physics 118 (4), 1620-1633, 2003
131 2003 Excitation energies in solution: the fully polarizable QM/MM/PCM method AH Steindal, K Ruud, L Frediani, K Aidas, J Kongsted
The Journal of Physical Chemistry B 115 (12), 3027-3037, 2011
127 2011 The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories J Kongsted, A Osted, KV Mikkelsen, O Christiansen
Molecular Physics 100 (11), 1813-1828, 2002
126 2002 Molecular properties through polarizable embedding JMH Olsen, J Kongsted
Advances in quantum chemistry 61, 107-143, 2011
122 2011 The polarizable embedding coupled cluster method K Sneskov, T Schwabe, J Kongsted, O Christiansen
The Journal of chemical physics 134 (10), 03B608, 2011
121 2011 An improved method to predict the entropy term with the MM/PBSA approach J Kongsted, U Ryde
Journal of computer-aided molecular design 23 (2), 63-71, 2009
121 2009 Coupled cluster calculation of the n→ π* electronic transition of acetone in aqueous solution K Aidas, J Kongsted, A Osted, KV Mikkelsen, O Christiansen
The Journal of Physical Chemistry A 109 (35), 8001-8010, 2005
112 2005 Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution J Kongsted, TB Pedersen, M Strange, A Osted, AE Hansen, KV Mikkelsen, ...
Chemical physics letters 401 (4-6), 385-392, 2005
107 2005 Benchmarking time-dependent density functional theory for excited state geometries of organic molecules in gas-phase and in solution CA Guido, S Knecht, J Kongsted, B Mennucci
Journal of chemical theory and computation 9 (5), 2209-2220, 2013
96 2013 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
92 2015 Scrutinizing the effects of polarization in QM/MM excited state calculations K Sneskov, T Schwabe, O Christiansen, J Kongsted
Physical Chemistry Chemical Physics 13 (41), 18551-18560, 2011
90 2011 Ligand affinities estimated by quantum chemical calculations P Soderhjelm, J Kongsted, U Ryde
Journal of chemical theory and computation 6 (5), 1726-1737, 2010
85 2010 Solvent effects on the J Kongsted, A Osted, KV Mikkelsen, PO Åstrand, O Christiansen
The Journal of chemical physics 121 (17), 8435-8445, 2004
84 2004 Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide J Kongsted, TB Pedersen, L Jensen, AE Hansen, KV Mikkelsen
Journal of the American Chemical Society 128 (3), 976-982, 2006
83 2006 