Magnus Ringholm
Research Scientist, Theoretical and computational chemistry, Hylleraas Centre for Quantum Molecular Sciences
- Dundas, Karen Oda Hjorth; Beerepoot, Maarten; 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) 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. (data) (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (40). ISSN 1463-9076.s 28339 - 28352.s doi: 10.1039/c6cp05297e.
- 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. (data) (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2016; Volum 19. ISSN 1463-9076.s 366 - 379.s doi: 10.1039/C6CP06814F.
- Cornaton, Yann; Ringholm, Magnus; Ruud, Kenneth. Complete analytic anharmonic hyper-Raman scattering spectra. (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (32). ISSN 1463-9076.s 22331 - 22342.s doi: 10.1039/c6cp03463b.
- Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth. Analytic calculations of anharmonic infrared and Raman vibrational spectra. (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (5). ISSN 1463-9076.s 4201 - 4215.s doi: 10.1039/c5cp06657c.
- 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; 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.
- 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; 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.
- 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.
- 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.
- 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.