Jacob Kongsted (Former)

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2020
Mark Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus and Hedegård, Erik D. ^LU , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
2017
Mark Relativistic Polarizable Embedding
Hedegård, Erik Donovan ^LU ; Bast, Radovan ; Kongsted, Jacob ^LU ; Olsen, Jógvan Magnus Haugaard and Jensen, Hans Jørgen Aagaard (2017) In Journal of Chemical Theory and Computation 13(6). p.2870-2880
- Contribution to journal › Article
2011
Mark Conformational Dependence of Isotropic Polarizabilities
Söderhjelm, Pär ^LU ; Kongsted, Jacob ^LU and Ryde, Ulf ^LU (2011) In Journal of Chemical Theory and Computation 7(5). p.1404-1414
- Contribution to journal › Article
2010
Mark Estimates of ligand-binding affinities supported by quantum mechanical methods.
Söderhjelm, Pär ^LU ; Kongsted, Jacob ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2010) In Interdisciplinary sciences, computational life sciences 2(1). p.21-37
- Contribution to journal › Article
Mark Nonpolar Solvation Free Energies of Protein-Ligand Complexes
Genheden, Samuel ^LU ; Kongsted, Jacob ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2010) In Journal of Chemical Theory and Computation 6(11). p.3558-3568
- Contribution to journal › Article
Mark Ligand affinities estimated by quantum chemical calculations
Söderhjelm, Pär ^LU ; Kongsted, Jacob ^LU and Ryde, Ulf ^LU (2010) In Journal of Chemical Theory and Computation 6(5). p.1726-1737
- Contribution to journal › Article
2009
Mark An improved method to predict the entropy term with the MM/PBSA approach.
Kongsted, Jacob ^LU and Ryde, Ulf ^LU (2009) In Journal of Computer-Aided Molecular Design 23. p.63-71
- Contribution to journal › Article
Mark On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
Pedersen, Thomas ^LU ; Kongsted, Jacob ^LU ; Crawford, T Daniel and Ruud, Kenneth (2009) In Journal of Chemical Physics 130(3).
- Contribution to journal › Article
2008
Mark Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
Mogelhoj, Andreas ; Aidas, Kestutis ; Mikkelsen, Kurt V. and Kongsted, Jacob ^LU (2008) In Chemical Physics Letters 460(1-3). p.129-136
- Contribution to journal › Article
Mark Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
Hansen, Mikkel ; Kongsted, Jacob ^LU ; Toffoli, Daniele and Christiansen, Ove ^LU (2008) In Journal of physical chemistry. A 112(36). p.8436-8445
- Contribution to journal › Article

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