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Jacob Kongsted
Jacob Kongsted
Verified email at sdu.dk
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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
1441*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
3562010
Electronic energy transfer in condensed phase studied by a polarizable QM/MM model
C Curutchet, A Munoz-Losa, S Monti, J Kongsted, GD Scholes, ...
Journal of chemical theory and computation 5 (7), 1838-1848, 2009
3072009
Polarizability of molecular clusters as calculated by a dipole interaction model
L Jensen, PO ┼strand, A Osted, J Kongsted, KV Mikkelsen
The Journal of chemical physics 116 (10), 4001-4010, 2002
2432002
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
1812015
Molecular properties through polarizable embedding
JMH Olsen, J Kongsted
Advances in quantum chemistry 61, 107-143, 2011
1752011
Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein
C Curutchet, J Kongsted, A Mu˝oz-Losa, H Hossein-Nejad, GD Scholes, ...
Journal of the American Chemical Society 133 (9), 3078-3084, 2011
1702011
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), 2007
1612007
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
1542011
An improved method to predict the entropy term with the MM/PBSA approach
J Kongsted, U Ryde
Journal of Computer-Aided Molecular Design 23, 63-71, 2009
1542009
The journey of HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) from lab to clinic
V Namasivayam, M Vanangamudi, VG Kramer, S Kurup, P Zhan, X Liu, ...
Journal of medicinal chemistry 62 (10), 4851-4883, 2018
1472018
The polarizable embedding coupled cluster method
K Sneskov, T Schwabe, J Kongsted, O Christiansen
The Journal of Chemical Physics 134 (10), 2011
1472011
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
1462002
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
1442003
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
1412013
Overview of recent strategic advances in medicinal chemistry
G Wu, T Zhao, D Kang, J Zhang, Y Song, V Namasivayam, J Kongsted, ...
Journal of medicinal chemistry 62 (21), 9375-9414, 2019
1312019
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
1242005
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
1132005
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
1122011
Polarizable density embedding: A new QM/QM/MM-based computational strategy
JMH Olsen, C Steinmann, K Ruud, J Kongsted
The Journal of Physical Chemistry A 119 (21), 5344-5355, 2015
1032015
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