Researcher

Magnus Ringholm

Research Scientist, Theoretical and computational chemistry, Hylleraas Centre for Quantum Molecular Sciences Department of Chemistry

magnus.ringholm@uit.no

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Tromsø

Scientific articles and book chapters
Other

Dundas, Karen Oda Hjorth Minde; Beerepoot, Maarten T. P.; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation 2021; Volum 17 (6). ISSN 1549-9618.s 3599 - 3617.s doi: 10.1021/acs.jctc.0c01323.

Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen O.H; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik Donovan; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. (Fulltekst: http://aip.scitation.org/doi/10.1063/1.5144298 Journal of Chemical Physics 2020; Volum 152 (21). ISSN 0021-9606.s doi: 10.1063/1.5144298.

Rinkevicius, Zilvinas; Li, Xin; Vahtras, Olav; Ahmadzadeh, Karan; Brand, Manuel; Ringholm, Magnus; List, Nanna Holmgaard; Scheurer, Maximilian; Scott, Mikael; Dreuw, Andreas; Norman, Patrick. VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments. Wiley Interdisciplinary Reviews. Computational Molecular Science 2019. ISSN 1759-0876.s doi: 10.1002/wcms.1457.

Morgan, W. James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley A; Stanton, John F.; Schaefer, Henry F.. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.. Journal of Chemical Theory and Computation 2018; Volum 14 (3). ISSN 1549-9618.s 1333 - 1350.s doi: 10.1021/acs.jctc.7b01138.

Anelli, Marco; Ringholm, Magnus; Ruud, Kenneth. Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals. Molecular Physics 2017; Volum 115 (1-2). ISSN 0026-8976.s 241 - 251.s doi: 10.1080/00268976.2016.1249979.

Steindal, Arnfinn Hykkerud; Beerepoot, Maarten; Ringholm, Magnus; List, Nanna Holmgaard; Ruud, Kenneth; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems. (http://www.rsc.org/suppdata/c6/cp/c6cp05297e/c6cp05297e1.pdf) (Fulltekst: http://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp05297e Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (40). ISSN 1463-9076.s 28339 - 28352.s doi: 10.1039/c6cp05297e.

Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth. Analytic calculations of anharmonic infrared and Raman vibrational spectra. (Fulltekst: http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp06657c Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (5). ISSN 1463-9076.s 4201 - 4215.s doi: 10.1039/c5cp06657c.

Cornaton, Yann; Ringholm, Magnus; Ruud, Kenneth. Complete analytic anharmonic hyper-Raman scattering spectra. (Fulltekst: http://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp03463b Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (32). ISSN 1463-9076.s 22331 - 22342.s doi: 10.1039/c6cp03463b.

Di Remigio, Roberto; Beerepoot, Maarten; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation. (http://www.rsc.org/suppdata/c6/cp/c6cp06814f/c6cp06814f1.zip) (Fulltekst: http://pubs.rsc.org/en/content/articlepdf/2017/cp/c6cp06814f Physical Chemistry, Chemical Physics - PCCP 2016; Volum 19. ISSN 1463-9076.s 366 - 379.s doi: 10.1039/C6CP06814F.

Friese, Daniel Henrik; Beerepoot, Maarten; Ringholm, Magnus; Ruud, Kenneth. Open-ended recursive approach for the calculation of multiphoton absorption matrix elements. Journal of Chemical Theory and Computation 2015; Volum 11 (3). ISSN 1549-9618.s 1129 - 1144.s doi: 10.1021/ct501113y.

Friese, Daniel Henrik; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth. Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets. Journal of Chemical Theory and Computation 2015; Volum 11 (10). ISSN 1549-9618.s 4814 - 4824.s doi: 10.1021/acs.jctc.5b00646.

Ringholm, Magnus; Jonsson, Dan Johan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekstrøm, Ulf; Helgaker, Trygve; Ruud, Kenneth. Analytic cubic and quartic force fields using density-functional theory. Journal of Chemical Physics 2014; Volum 140 (3). ISSN 0021-9606.s doi: 10.1063/1.4861003.

Ringholm, Magnus; Bast, Radovan; Oggioni, Luca; Ekström, Ulf Egil; Ruud, Kenneth. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients. Journal of Chemical Physics 2014; Volum 141 (13). ISSN 0021-9606.s doi: 10.1063/1.4896606.

Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Jaszuński, Michał. Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules. Journal of Physical Chemistry A 2014; Volum 118 (4). ISSN 1089-5639.s 748 - 756.s doi: 10.1021/jp408103y.

Ringholm, Magnus; Jonsson, Dan Johan; Ruud, Kenneth. A general, recursive, and open-ended response code. Journal of Computational Chemistry 2014; Volum 35 (8). ISSN 0192-8651.s 622 - 633.s doi: 10.1002/jcc.23533.

Mohammed, Abdelsalam; Ågren, Hans; Ringholm, Magnus; Thorvaldsen, Andreas johan; Ruud, Kenneth. Hyper Raman spectra calculated in a time-dependent Hartree-Fock method. Molecular Physics 2012; Volum 110 (19-20). ISSN 0026-8976.s 2315 - 2320.s doi: 10.1080/00268976.2012.659681.

Coriani, Sonia; Forzato, C; Furlan, Giada; Nitti, P; Pitacco, G; Ringholm, Magnus; Ruud, Kenneth. Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation. Tetrahedron: asymmetry 2009; Volum 20 (13). ISSN 0957-4166.s 1459 - 1467.s doi: 10.1016/j.tetasy.2009.06.002.

Bast, Radovan; Thorvaldsen, Andreas johan; Ringholm, Magnus; Ruud, Kenneth. Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models. Chemical Physics 2009; Volum 356 (1-3). ISSN 0301-0104.s 177 - 186.s doi: 10.1016/j.chemphys.2008.10.033.

Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Reine, Simen Sommerfelt. OpenRSP Version v.1.0.0. (https://github.com/openrsp/openrsp/releases/tag/v1.0.0) 2020.

Ringholm, Magnus; List, Nanna Holmgaard; Norman, Patrick. Approaches for pulsed external fields: A comparison. Møte i forskningssamarbeidet CoTXS 2019-01-28 - 2019-01-29 2019.

Ringholm, Magnus. Design practices I like. Høstmøte for NKS faggruppe kvantekjemi og modellering 2019-10-08 - 2019-10-09 2019.

Dundas, Karen Oda Hjorth; Ringholm, Magnus; Ofstad, Benedicte; Cornaton, Yann. SpectroscPy: Python tools for spectroscopy. (https://gitlab.com/kdu002/SpectroscPy) 2019.

Ringholm, Magnus; List, Nanna Holmgaard; Norman, Patrick. Pulsed external fields and molecular responses. Møte i forskningssamarbeidet CoTXS 2019-05-27 - 2019-05-28 2019.

Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Reine, Simen Sommerfelt; Thorvaldsen, Andreas johan. OpenRSP Version v.1.0.0-alpha. (https://github.com/openrsp/openrsp/releases/tag/v1.0.0-alpha) 2018.

Ringholm, Magnus; Ruud, Kenneth. 2D-IR spectroscopy with Wilson and OpenRSP. Foredrag under faglig besøk ved KTH (Stockholm) 2018-03-27 - 2018-03-27 2018.

Ringholm, Magnus; Ruud, Kenneth. Simulating vibrational spectroscopic experiments with Wilson. SciX 2017 2017-10-08 - 2017-10-13 2017.

Ringholm, Magnus; Ruud, Kenneth. Simulating vibrational wave-mixing experiments with Wilson. 9th International Conference on ADVANCED VIBRATIONAL SPECTROSCOPY 2017-06-11 - 2017-06-16 2017.

Ringholm, Magnus; Ruud, Kenneth; Jonsson, Dan Johan. General Vibrational Spectroscopies with Wilson. Magical Mystery Tour of Electron Correlation 2016-10-24 - 2016-10-26 2016.

Ringholm, Magnus; Ruud, Kenneth; Jonsson, Dan Johan. General Vibrational Spectroscopies with Wilson. CMDS 2016 2016-06-29 - 2016-07-01 2016.

Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Cornaton, Yann; Louant, Orian; Reine, Simen Sommerfelt. Analytic high-order properties with OpenRSP. COST MOLIM WG3 Meeting 2016 2016-03-21 - 2016-03-22 2016.

Ringholm, Magnus. Molekylegenskaper med OpenRSP. Kjemi 2015. ISSN 0023-1983.

Ringholm, Magnus; Jonsson, Dan Johan; Ruud, Kenneth. General vibrational spectroscopies with Wilson. ICAVS 8 2015-07-12 - 2015-07-17 2015.

Friese, Daniel Henrik; Ruud, Kenneth; Ringholm, Magnus. High-order non-linear optical and chiroptical property calculations using an open-ended recursive approach. Symposium for Theoretical Chemistry 2015-09-20 - 2015-09-24 2015.

Friese, Daniel Henrik; Beerepoot, Maarten; Ringholm, Magnus; Ruud, Kenneth. Multiphoton absorption calculation using an open-ended response theory approach - Going beyond one- and two-photon absorption. Symposium for Theoretical Chemistry 2014 2014-09-14 - 2014-09-18 2014.

Ringholm, Magnus; Bast, Radovan; Gao, Bin; Jonsson, Dan Johan; Thorvaldsen, Andreas johan; Ruud, Kenneth. The recursive open-ended response code OpenRSP. STC 2014 2014-09-14 - 2014-09-18 2014.

Ofstad, Benedicte; Åstrand, Per-Olof; Ringholm, Magnus; Ruud, Kenneth. Vibrational motion in molecules. 2014.

Ringholm, Magnus; Ruud, Kenneth. Recursive calculation of high-order molecular response properties. 2013 ISBN 978-82-8236-114-9.

Os, Vibeke; Ringholm, Magnus. Nye muligheter for kjemiske databeregninger. (Fulltekst: https://uit.no/nyheter/artikkel?p_document_id=359054 2013.

Ringholm, Magnus; Bast, Radovan; Gao, Bin; Jonsson, Dan Johan; Thorvaldsen, Andreas johan; Ruud, Kenneth. A general, recursive open-ended response code: High-order SCF level properties. VALCA 2013 2013-06-09 - 2013-06-12 2013.