Jacob Kongsted (Former)

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2007
Mark Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
Aidas, Kestutis ; Mogelhoj, Andreas ; Kjaer, Hanna ; Nielsen, Christian B. ; Mikkelsen, Kurt V. ; Ruud, Kenneth ; Christiansen, Ove and Kongsted, Jacob ^LU (2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210
- Contribution to journal › Article
2005
Mark Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
Kongsted, Jacob ^LU ; Pedersen, Thomas ^LU ; Strange, M ; Osted, A ; Hansen, A E ; Mikkelsen, K V ; Pawlowski, F ; Jorgensen, P and Hattig, C (2005) In Chemical Physics Letters 401(4-6). p.385-392
- Contribution to journal › Article
2004
Mark The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
Kongsted, Jacob ^LU ; Osted, A ; Pedersen, Thomas ^LU ; Mikkelsen, K V and Christiansen, Ove ^LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(41). p.8624-8632
- Contribution to journal › Article
Mark Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model
Kongsted, Jacob ^LU ; Pedersen, Thomas ^LU ; Osted, A ; Hansen, A E ; Mikkelsen, K V and Christiansen, Ove ^LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(16). p.3632-3641
- Contribution to journal › Article
Mark A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures
Kongsted, Jacob ^LU ; Hansen, A E ; Pedersen, Thomas ^LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove ^LU (2004) In Chemical Physics Letters 391(4-6). p.259-266
- Contribution to journal › Article
2003
Mark Linear response functions for coupled cluster/molecular mechanics including polarization interactions.
Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove ^LU (2003) In Journal of Chemical Physics 118(4). p.1620-1633
- Contribution to journal › Article
Mark Coupled cluster/molecular mechanics method: Implementation and application to liquid water.
Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove ^LU (2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(14). p.2578-2588
- Contribution to journal › Article
2002
Mark The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, KV and Christiansen, Ove ^LU (2002) In Molecular Physics 100(11). p.1813-1828
- Contribution to journal › Article

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