Per-Åke Malmqvist

Computational Chemistry

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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
Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Sankari, Rami ^LU ; Partanen, Leena ; Laksman, Joakim ^LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland ^LU ; Malmqvist, Per Åke ^LU and Sorensen, Stacey L. ^LU (2020) In Journal of Chemical Physics 152(7).
- Contribution to journal › Article
Mark Modern quantum chemistry with [Open]Molcas
Aquilante, Francesco ^LU ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ^LU ; Delcey, Mickaël ^LU and Fdez Galván, Ignacio , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
2019
Mark OpenMolcas : From Source Code to Insight
Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ^LU ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. and Carlson, Rebecca K. , et al. (2019) In Journal of Chemical Theory and Computation 15(11). p.5925-5964
- Contribution to journal › Scientific review
2017
Mark Influence of the choice of projection manifolds in the CASPT2 implementation
Yanai, Takeshi ; Kurashige, Yuki ; Saitow, Masaaki ; Chalupský, Jakub ; Lindh, Roland ^LU and Malmqvist, Per Åke ^LU (2017) In Molecular Physics 115(17-18). p.2077-2085
- Contribution to journal › Article
2016
Mark Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Vancoillie, Steven ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2016) In Journal of Chemical Theory and Computation 12(4). p.1647-1655
- Contribution to journal › Article
Mark Multiconfigurational Quantum Chemistry
Roos, Björn O. ^LU ; Lindh, Roland ^LU ; Malmqvist, Perske ^LU ; Veryazov, Valera ^LU and Widmark, Per Olof ^LU (2016)
- Book/Report › Book
2015
Mark Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Aquilante, Francesco ; Autschbach, Jochen ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Delcey, Mickaël G ; De Vico, Luca ; Fdez Galván, Ignacio ; Ferré, Nicolas ; Frutos, Luis Manuel and Gagliardi, Laura , et al. (2015) In Journal of Computational Chemistry
- Contribution to journal › Article
2014
Mark Superior photoprotective motifs and mechanisms in eumelanins uncovered.
Corani, Alice ^LU ; Huijser, Annemarie ^LU ; Gustavsson, Thomas ; Markovitsi, Dimitra ; Malmqvist, Per-Åke ^LU ; Pezzella, Alessandro ; d'Ischia, Marco and Sundström, Villy ^LU (2014) In Journal of the American Chemical Society 136(33). p.11626-11635
- Contribution to journal › Article
2013
Mark Parallelization of a multiconfigurational perturbation theory
Vancoillie, Steven ; Delcey, Mickael G. ; Lindh, Roland ; Vysotskiy, Victor ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2013) In Journal of Computational Chemistry 34(22). p.1937-1948
- Contribution to journal › Article
Mark Dissociation of water molecules after O1s→4a1 excitation
Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Laksman, Joakim ^LU ; Sankari, Rami ^LU ; Kettunen, Antti ; Partanen, Leena ; Malmqvist, Per-Åke ^LU and Ristinmaa Sörensen, Stacey ^LU (2013) ECAMP11
- Contribution to conference › Abstract

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