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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
2009
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 zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
Kongsted, Jacob ^LU and Ruud, Kenneth (2008) In Chemical Physics Letters 451(4-6). p.226-232
- Contribution to journal › Article
2007
Mark Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
Aidas, Kestutis ; Kongsted, Jacob ^LU ; Nielsen, Christian B. ; Mikkelsen, Kurt V. ; Christiansen, Ove and Ruud, Kenneth (2007) In Chemical Physics Letters 442(4-6). p.322-328
- Contribution to journal › Article
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