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2006
Mark Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
Kongsted, J ; Pedersen, Thomas ^LU ; Jensen, L ; Hansen, AE and Mikkelsen, KV (2006) In Journal of the American Chemical Society 128(3). p.976-982
- 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
Mark Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
Kongsted, J ; Osted, A ; Mikkelsen, KV and Christiansen, Ove ^LU (2002) In Chemical Physics Letters 364(3-4). p.379-386
- Contribution to journal › Article
Mark Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects
Olsen, L ; Christiansen, Ove ^LU ; Hemmingsen, L ; Sauer, SPA and Mikkelsen, KV (2002) In Journal of Chemical Physics 116(4). p.1424-1434
- Contribution to journal › Article