Per-Åke Malmqvist
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- 2020
-
Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
-
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
- 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
-
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.
(
- Contribution to journal › Article
- 2013
-
Mark
Parallelization of a multiconfigurational perturbation theory
(
- Contribution to journal › Article
-
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
-
Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
-
Mark
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
(
- Contribution to journal › Article
-
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
-
Mark
Electric multipole moment fluctuations in polar liquids.
(
- 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
- 2008
-
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
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
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
- 2007
-
Mark
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
(
- Contribution to journal › Article
-
Mark
Ab initio characterization of C-5
(
- Contribution to journal › Article
-
Mark
Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
(
- Contribution to journal › Article
- 2006
-
Mark
Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
(
- Contribution to journal › Article
- 2005
-
Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
-
Mark
New relativistic ANO basis sets for actinide atoms
(
- Contribution to journal › Article
- 2004
-
Mark
Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing
(
- Contribution to journal › Article
-
Mark
Using on-top pair density for construction of correlation functionals for multideterminant wave functions
(
- Contribution to journal › Article
-
Mark
Relativistic quantum chemistry: the multiconfigurational approach
(
- Contribution to journal › Article
-
Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
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
-
Mark
On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
(
- Contribution to journal › Scientific review
-
Mark
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
(
- Contribution to journal › Article
-
Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(
- Contribution to journal › Article
-
Mark
On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2003
-
Mark
Relativistic and correlated calculations on the ground and excited states of ThO.
(
- Contribution to journal › Article
-
Mark
Molcas: a program package for computational chemistry.
2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239(
- Contribution to journal › Article
-
Mark
Bjorn's top ten
(
- Contribution to journal › Letter
-
Mark
Heavy element quantum chemistry - the multiconfigurational approach.
2003)(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molcas programmer’s guide
2003)(
- Book/Report › Report
- 2002
-
Mark
A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
(
- Contribution to journal › Article
-
Mark
Theoretical characterization of the lowest-energy absorption band of pyrrole
(
- Contribution to journal › Article
-
Mark
A theoretical study of the 2(1)A(g)
(
- Contribution to journal › Article
-
Mark
The restricted active space (RAS) state interaction approach with spin-orbit coupling
(
- Contribution to journal › Article
-
Mark
Theoretical study of the lowest B-1(U) states of trans-stilbene
2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361(
- Contribution to journal › Article
- 1995
-
Mark
A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
(
- Contribution to journal › Article