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- 2009
-
Mark
Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
(2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069
- Contribution to journal › Article
- 2008
-
Mark
Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics
(2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.12792-12798
- Contribution to journal › Article
-
Mark
Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis.
(2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(19). p.4470-4476
- Contribution to journal › Article
-
Mark
Far-Infrared Band Strengths in the Water Dimer: Experiments and Calculations.
(2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(17). p.3921-3926
- Contribution to journal › Article
-
Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
Rydberg, Patrik ; Ryde, Ulf LU
and Olsen, Lars
(2008)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
112(50).
p.13058-13065
- Contribution to journal › Article
-
Mark
Nuclear quadrupole moment of Sn-119
(2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(7). p.1666-1672
- Contribution to journal › Article
-
Mark
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
- Contribution to journal › Article
-
Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
Wang, Xuefeng ; Andrews, Lester ; Lindh, Roland LU ; Veryazov, Valera LU
and Roos, Björn
LU
(2008)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
112(35).
p.8030-8037
- Contribution to journal › Article
-
Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
Roos, Björn LU ; Lindh, Roland LU ; Malmqvist, Per-Åke LU ; Veryazov, Valera LU
; Widmark, Per-Olof
LU
and Borin, Antonio Carlos
(2008)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
112(45).
p.11431-11435
- Contribution to journal › Article
- 2007
-
Mark
How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
(2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(39). p.9890-9900
- Contribution to journal › Article