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- 2012
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Mark
The binatural orbitals of electronic transitions
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- Contribution to journal › Article
- 2011
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
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- Contribution to journal › Article
- 2010
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Mark
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
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- Contribution to journal › Article
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Mark
Software News and Update MOLCAS 7: The Next Generation
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- Contribution to journal › Scientific review
- 2009
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Mark
Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
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- Contribution to journal › Article
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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
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Mark
Electric multipole moment fluctuations in polar liquids.
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- Contribution to journal › Article
- 2008
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Mark
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
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- Contribution to journal › Article
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Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
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
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
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- Contribution to journal › Article