Per-Åke Malmqvist
Senior lecturer
Publications
Displaying of publications. Sorted by year, then title.
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Anna Sankari, Christian Stråhlman, Rami Sankari, Leena Partanen, Joakim Laksman, et al.
(2020) Journal of Chemical Physics, 152
Journal articleModern quantum chemistry with [Open]Molcas
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, et al.
(2020) The Journal of chemical physics, 152
Journal articleOpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, et al.
(2019) Journal of Chemical Theory and Computation, 15 p.5925-5964
Journal article reviewInfluence of the choice of projection manifolds in the CASPT2 implementation
Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, Jakub Chalupský, Roland Lindh, et al.
(2017) Molecular Physics, 115 p.2077-2085
Journal articleMulticonfigurational Quantum Chemistry
Björn O. Roos, Roland Lindh, Perske Malmqvist, Valera Veryazov, Per Olof Widmark
(2016)
BookPotential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Steven Vancoillie, Per-Åke Malmqvist, Valera Veryazov
(2016) Journal of Chemical Theory and Computation, 12 p.1647-1655
Journal articleMolcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante, Jochen Autschbach, Rebecca K Carlson, Liviu F Chibotaru, Mickaël G Delcey, et al.
(2015) Journal of Computational Chemistry
Journal articleSuperior photoprotective motifs and mechanisms in eumelanins uncovered.
Alice Corani, Annemarie Huijser, Thomas Gustavsson, Dimitra Markovitsi, Per-Åke Malmqvist, et al.
(2014) Journal of the American Chemical Society, 136 p.11626-11635
Journal articleDissociation of water molecules after O1s→4a1 excitation
Anna Sankari, Christian Stråhlman, Joakim Laksman, Rami Sankari, Antti Kettunen, et al.
(2013)
Conference paper: abstractParallelization of a multiconfigurational perturbation theory
Steven Vancoillie, Mickael G. Delcey, Roland Lindh, Victor Vysotskiy, Per-Åke Malmqvist, et al.
(2013) Journal of Computational Chemistry, 34 p.1937-1948
Journal articleThe binatural orbitals of electronic transitions
Per-Åke Malmqvist, Valera Veryazov
(2012) Molecular Physics, 110 p.2455-2464
Journal articleHow to Select Active Space for Multiconfigurational Quantum Chemistry?
Valera Veryazov, Per-Åke Malmqvist, Björn Roos
(2011) International Journal of Quantum Chemistry, 111 p.3329-3338
Journal articleSoftware News and Update MOLCAS 7: The Next Generation
Francesco Aquilante, Luca De Vico, Nicolas Ferre, Giovanni Ghigo, Per-Åke Malmqvist, et al.
(2010) Journal of Computational Chemistry, 31 p.224-247
Journal article reviewInfrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
Xuefeng Wang, Lester Andrews, Per-Åke Malmqvist, Björn Roos, António P Gonçalves, et al.
(2010) Journal of the American Chemical Society, 132 p.8484-8488
Journal articleElectric multipole moment fluctuations in polar liquids.
Joakim Stenhammar, Per Linse, Per-Åke Malmqvist, Gunnar Karlström
(2009) Journal of Chemical Physics, 130
Journal articleExperimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
Xuefeng Wang, Lester Andrews, Marta Knitter, Per-Åke Malmqvist, Björn Roos
(2009) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113 p.6064-6069
Journal articleRole of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
Ajitha Devarajan, Alexander Gaenko, Roland Lindh, Per-Åke Malmqvist
(2009) International Journal of Quantum Chemistry, 109 p.1962-1974
Journal articleNew Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark, et al.
(2008) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112 p.11431-11435
Journal articleCholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
Francesco Aquilante, Per-Åke Malmqvist, Thomas Pedersen, Abhik Ghosh, Björn Roos
(2008) Journal of Chemical Theory and Computation, 4 p.694-702
Journal articleThe 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.
Per-Åke Malmqvist, Kristine Pierloot, Abdul Rehaman Moughal Shahi, Christopher J Cramer, Laura Gagliardi
(2008) Journal of Chemical Physics, 128
Journal articleInfrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
Jonathan T. Lyon, Lester Andrews, Per-Åke Malmqvist, Björn Roos, Tianxiao Yang, et al.
(2007) Inorganic Chemistry, 46 p.4917-4925
Journal articleAb initio characterization of C-5
H. Masso, Valera Veryazov, Per-Åke Malmqvist, Björn Roos, M. L. Senent
(2007) Journal of Chemical Physics, 127
Journal articleCalculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
Steven Vancoillie, Per-Åke Malmqvist, Kristine Pierloot
(2007) ChemPhysChem, 8 p.1803-1815
Journal articleExploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
Björn Roos, Per-Åke Malmqvist, Laura Gagliardi
(2006) Journal of the American Chemical Society, 128 p.17000-17006
Journal articleNew relativistic ANO basis sets for actinide atoms
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2005) Chemical Physics Letters, 409 p.295-299
Journal articleNew relativistic ANO basis sets for transition metal atoms
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2005) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109 p.6575-6579
Journal articleUsing on-top pair density for construction of correlation functionals for multideterminant wave functions
Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh
(2004) Molecular Physics, 102 p.2207-2216
Journal articleCorrelation potentials for a multiconfigurational-based density functional theory with exact exchange
Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh, Björn Roos
(2004) Theoretical Chemistry Accounts, 112 p.84-94
Journal articleA modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
Giovanni Ghigo, Björn Roos, Per-Åke Malmqvist
(2004) Chemical Physics Letters, 396 p.142-149
Journal articleOn the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
Björn Roos, Per-Åke Malmqvist
(2004) Advances in Quantum Chemistry, 47 p.37-49
Journal article reviewOn the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
Björn Roos, Per-Åke Malmqvist
(2004) Advances in Quantum Chemistry, 47 p.37-37
Book chapterMain group atoms and dimers studied with a new relativistic ANO basis set
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2004) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108 p.2851-2858
Journal articleRelativistic quantum chemistry: the multiconfigurational approach
Björn Roos, Per-Åke Malmqvist
(2004) Physical Chemistry Chemical Physics, 6 p.2919-2927
Journal articleSpin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing
D Ajitha, M Wierzbowska, Roland Lindh, Per-Åke Malmqvist
(2004) Journal of Chemical Physics, 121 p.5761-5766
Journal articleHeavy element quantum chemistry - the multiconfigurational approach.
Björn Roos, Per-Åke Malmqvist, L Gagliardi
(2003) Fundamental World of Quantum Chemistry
Book chapterBjorn's top ten
Roland Lindh, Per-Åke Malmqvist
(2003) Theoretical Chemistry Accounts, 110 p.115-117
Journal article (letter)Molcas: a program package for computational chemistry.
Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn Roos, Ulf Ryde, et al.
(2003) Computational Materials Science, 28 p.222-239
Journal articleMolcas programmer’s guide
Jesper Wisborg Krogh, Roland Lindh, Per-Åke Malmqvist, Björn Roos, Valera Veryazov, et al.
(2003)
ReportRelativistic and correlated calculations on the ground and excited states of ThO.
J Paulovic, T Nakajima, K Hirao, Roland Lindh, Per-Åke Malmqvist
(2003) Journal of Chemical Physics, 119 p.798-805
Journal articleA theoretical study of the 2(1)A(g)
J Stalring, L Gagliardi, Per-Åke Malmqvist, Roland Lindh
(2002) Molecular Physics, 100 p.1791-1796
Journal articleA linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
Jonna Stålring, Anders Bernhardsson, Per-Åke Malmqvist
(2002) Journal of Chemical Physics, 117 p.1010-1016
Journal articleTheoretical characterization of the lowest-energy absorption band of pyrrole
Björn Roos, Per-Åke Malmqvist, Vicent Molina, L Serrano-Andres, M Merchan
(2002) Journal of Chemical Physics, 116 p.7526-7536
Journal articleTheoretical study of the lowest B-1(U) states of trans-stilbene
L Gagliardi, G Orlandi, Vicent Molina, Per-Åke Malmqvist, Björn Roos
(2002) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106 p.7355-7361
Journal articleThe restricted active space (RAS) state interaction approach with spin-orbit coupling
Per-Åke Malmqvist, Björn Roos, B Schimmelpfennig
(2002) Chemical Physics Letters, 357 p.230-240
Journal articleA CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
Johan Lorentzon, Per-Åke Malmqvist, Markus Fülscher, Björn O. Roos
(1995) Theoretica Chimica Acta, 91 p.91-108
Journal article