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- 2004
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Mark
The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
(2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(41). p.8624-8632
- Contribution to journal › Article
-
Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
Roos, Björn LU ; Lindh, Roland LU ; Malmqvist, Per-Åke LU ; Veryazov, Valera LU
and Widmark, Per-Olof
LU
(2004)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
108(15).
p.2851-2858
- Contribution to journal › Article
- 2003
-
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
-
Mark
Conformations and Photophysics of a Stilbene Dimer.
(2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(40). p.8029-8034
- Contribution to journal › Article
-
Mark
Mixed-Valence Properties of an Acetate-Bridged Dinuclear Ruthenium (II,III) Complex
(2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(22). p.4373-4380
- Contribution to journal › Article
-
Mark
Ab initio MP2 and DFT study of the thermal Syn elimination reaction in ethyl formate
(2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(10). p.1651-1654
- Contribution to journal › Article
-
Mark
Coupled cluster/molecular mechanics method: Implementation and application to liquid water.
(2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(14). p.2578-2588
- Contribution to journal › Article
-
Mark
Photodissociation Dynamics of Iodoform in Solution.
Wall, Magnus LU ; Tarnovsky, Alexander LU ; Pascher, Torbjörn LU ; Sundström, Villy LU and Åkesson, Eva LU
(2003)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
107(2).
p.211-217
- Contribution to journal › Article
-
Mark
Theoretical prediction of the co-c bond strength in cobalamins.
Jensen, Kasper LU and Ryde, Ulf LU
(2003)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
107(38).
p.7539-7545
- Contribution to journal › Article
- 2002
-
Mark
Ultrafast study of the photodissociation of bromoiodomethane in acetonitrile upon 266 nm excitation
Tarnovsky, Alexander LU ; Wall, Magnus LU ; Gustafsson, M ; Lascoux, Noelle LU ; Sundström, Villy LU and Åkesson, Eva LU
(2002)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
106(25).
p.5999-6005
- Contribution to journal › Article