Simen Reine
Senior Engineer

Theoretical chemistry
Norwegian version of this page
Email
simen.reine@kjemi.uio.no
Phone
+47 22858149
Room
V220
Username
Visiting address
Sem Sælands vei 26
0371 Oslo
Postal address
Postboks 1033
0315 Oslo
Publications

Dundas, Karen Oda Hjorth; Beerepoot, Maarten; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan & List, Nanna Holmgaard [Show all 9 contributors for this article] (2021). Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. ISSN 15499618. 17(6), p. 3599–3617. doi: 10.1021/acs.jctc.0c01323. Full text in Research Archive

Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter & Dundas, Karen O.H [Show all 25 contributors for this article] (2020). Dalton Project: A Python platform for molecular and electronicstructure simulations of complex systems. Journal of Chemical Physics. ISSN 00219606. 152(21). doi: 10.1063/1.5144298. Full text in Research Archive

Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew Michael; Reine, Simen Sommerfelt & Kjærgaard, Thomas (2018). Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry. ISSN 00207608. 118(16), p. 1–21. doi: 10.1002/qua.25639. Full text in Research Archive

Wirz, Lukas Nico; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2017). On ResolutionoftheIdentity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation. ISSN 15499618. 13(10), p. 4897–4906. doi: 10.1021/acs.jctc.7b00801. Full text in Research Archive

Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of Three Efficient Approximate ExactExchange Algorithms: The ChainofSpheres Algorithm, PairAtomic ResolutionoftheIdentity Method, and Auxiliary Density Matrix Method. Journal of Chemical Theory and Computation. ISSN 15499618. 12, p. 3514–3522. doi: 10.1021/acs.jctc.6b00074.

Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen Sommerfelt; Kristensen, Kasper & Kjærgaard, Thomas (2016). Efficient linearscaling secondorder MøllerPlesset perturbation theory: The divideexpandconsolidate RIMP2 model. Journal of Chemical Physics. ISSN 00219606. 144(5). doi: 10.1063/1.4940732.

Wang, Yang Min; Hattig, Christof; Reine, Simen Sommerfelt; Valeev, Edward; Kjærgaard, Thomas & Kristensen, Kasper (2016). Explicitly correlated secondorder MøllerPlesset perturbation theory in a DivideExpandConsolidate (DEC) context. Journal of Chemical Physics. ISSN 00219606. 144(20). doi: 10.1063/1.4951696.

Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut & Frediani, Luca (2015). Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 17(47), p. 31566–31581. doi: 10.1039/c5cp03410h. Full text in Research Archive

Samdal, Svein; Møllendal, Harald; Reine, Simen Sommerfelt & Guillemin, JeanClaude (2015). Ring planarity problem of 2oxazoline revisited using microwave spectroscopy and quantum chemical calculations. Journal of Physical Chemistry A. ISSN 10895639. 119(20), p. 4875–4884. doi: 10.1021/acs.jpca.5b02528. Show summary

Ryding, Mauritz Johan Olof; Izsak, Robert; Merlot, Patrick; Reine, Simen Sommerfelt; Helgaker, Trygve & Uggerud, Einar (2015). Geometry of the magic number H+(H2O)21 water cluster by proxy. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 17, p. 5466–5473. doi: 10.1039/C4CP05246C.

Merlot, Patrick; Izsak, Robert; Borgoo, Alex; Kjærgaard, Thomas; Helgaker, Trygve & Reine, Simen Sommerfelt (2014). Chargeconstrained auxiliarydensitymatrix methods for the HartreeFock exchange contribution. Journal of Chemical Physics. ISSN 00219606. 141(9). doi: 10.1063/1.4894267.

Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan & Boman, Linus [Show all 83 contributors for this article] (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 17590876. 4(3), p. 269–284. doi: 10.1002/wcms.1172. Full text in Research Archive Show summary

Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, IdaMarie; Ettenhuber, Patrick; Jørgensen, Poul & Jansik, Branislav [Show all 8 contributors for this article] (2013). The divideexpandconsolidate MP2 scheme goes massively parallel. Molecular Physics. ISSN 00268976. 111(911), p. 1196–1210. doi: 10.1080/00268976.2013.783941.

Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco & Reine, Simen Sommerfelt [Show all 7 contributors for this article] (2013). Attractive electronelectron interactions within robust local fitting approximations. Journal of Computational Chemistry. ISSN 01928651. 34(17), p. 1486–1496. doi: 10.1002/jcc.23284. Show summary

Rybkin, Vladimir; Simakov, Anton; Bakken, Vebjørn; Reine, Simen Sommerfelt; Kjærgaard, Thomas & Helgaker, Trygve [Show all 7 contributors for this article] (2013). Insights into the dynamics of evaporation and proton migration in protonated water clusters from largescale bornoppenheimer direct dynamics. Journal of Computational Chemistry. ISSN 01928651. 34(7), p. 533–544. doi: 10.1002/jcc.23162.

Kristensen, Kasper; Høyvik, IdaMarie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas & Reine, Simen Sommerfelt [Show all 7 contributors for this article] (2012). MP2 energy and density for large molecular systems with internal error control using the DivideExpandConsolidate scheme. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 14(45), p. 15706–15714. doi: 10.1039/c2cp41958k.

Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav; Kjærgaard, Thomas & Reine, Simen Sommerfelt (2012). Molecular gradient for secondorder MollerPlesset perturbation theory using the divideexpandconsolidate (DEC) scheme. Journal of Chemical Physics. ISSN 00219606. 137(11). doi: 10.1063/1.4752432.

Tellgren, Erik; Reine, Simen Sommerfelt & Helgaker, Trygve (2012). Analytical GIAO and hybridbasis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 14(26), p. 9492–9499. doi: 10.1039/c2cp40965h.

Reine, Simen Sommerfelt; Helgaker, Trygve & Lindh, Roland (2012). Multielectron integrals. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 17590876. 2(2), p. 290–303. doi: 10.1002/wcms.78.

Reine, Simen Sommerfelt; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve & Pawlowski, Filip [Show all 7 contributors for this article] (2010). An efficient densityfunctionaltheory force evaluation for large molecular systems. Journal of Chemical Physics. ISSN 00219606. 133(4). doi: 10.1063/1.3459061.

Host, S; Jansik, B; Olsen, J; Jorgensen, P; Reine, Simen Sommerfelt & Helgaker, Trygve (2008). A groundstatedirected optimization scheme for the KohnSham energy. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 10, p. 5344–5348. doi: 10.1039/b807639a.

Reine, Simen Sommerfelt; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve & Jansik, Branislav [Show all 8 contributors for this article] (2008). Variational and robust density fitting of fourcenter twoelectron integrals in local metrics. Journal of Chemical Physics. ISSN 00219606. 129(10). doi: 10.1063/1.2956507. Show summary

Salek, Pawel; Høst, Stinne; Thøgersen, Lea; Jørgensen, Poul; Manninen, Pekka & Olsen, Jeppe [Show all 12 contributors for this article] (2007). Linearscaling implementation of molecular electronic selfconsistent field theory. Journal of Chemical Physics. ISSN 00219606. 126.

Coriani, Sonia; Høst, Stinne; Jansik, Branislav; Thøgersen, Lea; Olsen, Jeppe & Jørgensen, Poul [Show all 10 contributors for this article] (2007). Linearscaling implementation of molecular response theory in selfconsistent field electronicstructure theory. Journal of Chemical Physics. ISSN 00219606. 126.

Reine, Simen Sommerfelt; Tellgren, Erik & Helgaker, Trygve (2007). A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solidharmonic Gaussians. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 9, p. 4771–4779. doi: 10.1039/b705594c.

Reine, Simen Sommerfelt (2020). The Dalton Project.

Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin & Jonsson, Dan Johan [Show all 7 contributors for this article] (2020). OpenRSP Version v.1.0.0.

Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin & Jonsson, Dan Johan [Show all 8 contributors for this article] (2018). OpenRSP Version v.1.0.0alpha.

Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan & Ruud, Kenneth [Show all 10 contributors for this article] (2016). Analytic highorder properties with OpenRSP.

Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo & Helgaker, Trygve (2016). Efficient auxiliary bases for the nonrobust pair atomic resolution of the identity (PARI) method.

Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of three efficient approximate exactexchange algorithms: chainofspheres, pairatomic resolution of the identity, and the auxiliary density matrix method.

Helgaker, Trygve & Reine, Simen Sommerfelt (2015). Fremtidens nanomedisiner bygger på kvantekjemi. [Journal]. Apollon.

Reine, Simen Sommerfelt; Helgaker, Trygve; Merlot, Patrick; Kjærgaard, Thomas; Borgoo, Alex & Izsak, Robert (2014). Chargeconstrained auxiliarydensitymatrix methods for the HartreeFock exchange contribution.

Reine, Simen Sommerfelt (2007). Towards Linear Scaling DFT.

Reine, Simen Sommerfelt (2007). Towards Linear Scaling DFT.

Reine, Simen Sommerfelt (2007). Linear Scaling DFT.

Reine, Simen Sommerfelt (2007). DensityFitting for Coulomb and Exchange.

Reine, Simen Sommerfelt (2007). Towards linear scaling HF and DFT in DALTON.

Reine, Simen Sommerfelt (2006). Towards linear scaling HF and DFT in DALTON.

Reine, Simen Sommerfelt (2006). Linear Scaling Density–Fitted Coulomb Evaluation.

Reine, Simen Sommerfelt & Helgaker, Trygve (2006). Linear Scaling DensityFitted Coulomb Evaluation.

Reine, Simen Sommerfelt & Helgaker, Trygve (2006). Linear Scaling DensityFitted Coulomb Evaluation.

Reine, Simen Sommerfelt (2004). Quantum Monte Carlo simulations of atoms.

Trøyflat, Jostein; Helgaker, Trygve; Tellgren, Erik & Reine, Simen Sommerfelt (2015). Efficient methods for selfconsistent field calculation of molecules in finite magnetic fields. Universitetet i Oslo.

Reine, Simen Sommerfelt; Helgaker, Trygve & Pawlowski, Filip (2009). Density functional theory for large molecular systems. Universitetet i Oslo.
Published Nov. 11, 2010 9:00 AM
 Last modified Sep. 24, 2012 1:12 PM