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2002
Mark Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations
Fleig, Timo ^LU and Sadlej, AJ (2002) In Physical Review A (Atomic, Molecular and Optical Physics) 65(3).
- Contribution to journal › Article
Mark Quasi diabatic CASSCF state functions
Fülscher, Markus P ^LU and Serrano-Andres, L (2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
Mark Polyampholyte-induced repulsion between charged surfaces: Monte Carlo simulation studies
Broukhno, Andrei ^LU ; Khan, Malek O ; Åkesson, Torbjörn ^LU and Jönsson, Bo ^LU (2002) In Langmuir 18(16). p.6429-6436
- Contribution to journal › Article
Mark Coordination of the neptunyl ion with carbonate ions and water: a theoretical study.
Gagliardi, Laura and Roos, Björn ^LU (2002) In Inorganic Chemistry 41(5). p.1315-1319
- 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
2001
Mark Geometry, Reduction Potential, and Reorganization Energy of the Binuclear CuA Site, Studied by Density Functional Theory
Olsson, Mats H. M. and Ryde, Ulf ^LU (2001) In Journal of the American Chemical Society 123(32). p.7866-7876
- Contribution to journal › Article
Mark A theoretical study of the copper–cysteine bond in blue copper proteins
Ryde, Ulf ^LU ; Olsson, Mats H. M. ; Roos, Björn ^LU and Borin-Carlos, Antonio (2001) In Theoretical Chemistry Accounts 105(6). p.452-462
- Contribution to journal › Article
Mark A comparison of the inner-sphere reorganization energies of cytochromes, iron-sulphur clusters, and blue copper proteins
Sigfridsson, Emma ; Olsson, Mats H. M. and Ryde, Ulf ^LU (2001) In The Journal of Physical Chemistry Part B 105(23). p.5546-5552
- Contribution to journal › Article
Mark Charged Polymers: From DNA to Polyampholytes
Khan, Malek O ^LU (2001)
- Thesis › Doctoral thesis (compilation)
Mark Lattice model calculations of interactions between proteins and surface grafted polymers with tethered affinity ligands
Karlström, Gunnar ^LU and Johansson, Hans-Olof ^LU (2001) In Colloids and Surfaces B: Biointerfaces 20(3). p.245-256
- Contribution to journal › Article

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