Computational Chemistry
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- 2003
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Mark
An automatic method to generate force-field parameters for hetero-compounds.
Nilsson, Kristina LU ; Lecerof, David LU ; Sigfridsson, Emma and Ryde, Ulf LU
(2003)
In Acta Crystallographica. Section D: Biological Crystallography
59(2).
p.274-289
- Contribution to journal › Article
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Mark
The electronic spectrum of VCr
- Contribution to journal › Article
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Mark
Nonlinear electric response of polyampholytes
- Contribution to journal › Article
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Mark
On the effective interaction between an ion and a hydrophobic particle in polar solvents. A step towards an understanding of the hofmeister effect?
- Contribution to journal › Article
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Mark
Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields
- Contribution to journal › Article
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Mark
Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.
(2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(26). p.5217-5222
- Contribution to journal › Article
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Mark
Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
- Contribution to journal › Article
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Mark
Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: A density functional study
Olsen, L ; Antony, J ; Ryde, Ulf LU
; Adolph, H-W
and Hemmingsen, L
(2003)
In The Journal of Physical Chemistry Part B
107(10).
p.2366-2375
- Contribution to journal › Article
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Mark
The condensation energy of the homogeneous superconducting gas.
- Contribution to journal › Article
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Mark
Relativistic and correlated calculations on the ground and excited states of ThO.
- Contribution to journal › Article