Jacob Kongsted
Jacob Kongsted
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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
899*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
2542010
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
2272009
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
2012002
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
1352007
Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein
C Curutchet, J Kongsted, A Munoz-Losa, H Hossein-Nejad, GD Scholes, ...
Journal of the American Chemical Society 133 (9), 3078-3084, 2011
1342011
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
1302003
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
1252002
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
1232011
The polarizable embedding coupled cluster method
K Sneskov, T Schwabe, J Kongsted, O Christiansen
The Journal of Chemical Physics 134 (10), 03B608, 2011
1212011
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, 2009
1202009
Molecular properties through polarizable embedding
JMH Olsen, J Kongsted
Advances in Quantum Chemistry 61, 107-143, 2011
1162011
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
1112005
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
1072005
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
912013
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
882011
Ligand affinities estimated by quantum chemical calculations
P Soderhjelm, J Kongsted, U Ryde
Journal of Chemical Theory and Computation 6 (5), 1726-1737, 2010
852010
Solvent effects on the electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study
J Kongsted, A Osted, KV Mikkelsen, PO Åstrand, O Christiansen
The Journal of chemical physics 121 (17), 8435-8445, 2004
852004
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
832015
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
822006
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Artikler 1–20