Computational Chemistry
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- 2002
-
Mark
Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study
- Contribution to journal › Article
-
Mark
Quasi diabatic CASSCF state functions
(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
Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
- Contribution to journal › Article
-
Mark
On the influence of dielectric saturation and medium granularity on ion-ion interaction and reorganization energies associated with electron-transfer processes in condensed matter
- Contribution to journal › Article
-
Mark
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
Ryde, Ulf LU
; Olsen, Lars
and Nilsson, Kristina
LU
(2002)
In Journal of Computational Chemistry
23(11).
p.1058-1070
- Contribution to journal › Article
-
Mark
Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion
- Contribution to journal › Article
-
Mark
A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl
- Contribution to journal › Article
-
Mark
Theoretical study of the discrimination between O(2) and CO by myoglobin.
- Contribution to journal › Article
-
Mark
Titration of fatty acids solubilized in catonic, nonionic and anionic micelles: Theory and experiment.
- Contribution to journal › Article
-
Mark
Restrained point-charge models for disaccharides
Sigfridsson, E ; Ryde, Ulf LU
and Bush, BL
(2002)
In Journal of Computational Chemistry
23(3).
p.351-364
- Contribution to journal › Article