Per-Åke Malmqvist
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- 2020
-
Mark
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
(
- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2019
-
Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
- 2017
-
Mark
Influence of the choice of projection manifolds in the CASPT2 implementation
(
- Contribution to journal › Article
- 2016
-
Mark
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
(
- Contribution to journal › Article
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2015
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
- 2014
-
Mark
Superior photoprotective motifs and mechanisms in eumelanins uncovered.
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- Contribution to journal › Article
- 2013
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Mark
Parallelization of a multiconfigurational perturbation theory
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- Contribution to journal › Article
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Mark
Dissociation of water molecules after O1s→4a1 excitation
2013) ECAMP11(
- Contribution to conference › Abstract
- 2012
-
Mark
The binatural orbitals of electronic transitions
(
- Contribution to journal › Article
- 2011
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- 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.
(
- Contribution to journal › Article
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Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
- 2009
-
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
(
- Contribution to journal › Article
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Mark
Electric multipole moment fluctuations in polar liquids.
(
- 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
- 2008
-
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
-
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.
(
- 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