Björn Roos (Former)
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- 2016
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2011
-
Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
-
Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
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Mark
Electronic structure and chemical bonding in W-2 molecule
(
- Contribution to journal › Article
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Mark
Basis set representation of the electron density at an atomic nucleus
(
- Contribution to journal › Article
-
Mark
CrRb: A molecule with large magnetic and electric dipole moments
(
- Contribution to journal › Article
-
Mark
Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF2
(
- Contribution to journal › Article
-
Mark
Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded Carbene Cations LnCH(2) (+) (Ln=Sc, Y, La-Lu).
(
- Contribution to journal › Article
-
Mark
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds
(
- Contribution to journal › Article
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Mark
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
(
- Contribution to journal › Article
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Mark
Calculations and Matrix Infrared Spectra of Terminal Borylene Complexes FB=MF2
(
- Contribution to journal › Article
- 2009
-
Mark
Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
(
- Contribution to journal › Article
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
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Mark
Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
-
Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(
- Contribution to journal › Article
-
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
-
Mark
As UF3 Molecule with a Weak Triple Bond to Uranium
(
- Contribution to journal › Article
-
Mark
Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry
(
- Contribution to journal › Article
- 2008
-
Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
-
Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article