المؤلفون: Kneiding, Hannes, Lukin, Ruslan, Lang, Lucas, Reine, Simen, Pedersen, Thomas Bondo, De Bin, Riccardo, Balcells, David

المصدر: 2635-098X.

Relation: NFR/262695; SIGMA2/NN4654K; EC/H2020/101025672; NFR/325003; EC/H2020/945371; Kneiding, Hannes Lukin, Ruslan Lang, Lucas Reine, Simen Pedersen, Thomas Bondo De Bin, Riccardo Balcells, David . Deep learning metal complex properties with natural quantum graphs. Digital Discovery. 2023, 2(3), 618-633; http://hdl.handle.net/10852/105833; 2141574; info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Digital Discovery&rft.volume=2&rft.spage=618&rft.date=2023; Digital Discovery; 618; 633; https://doi.org/10.1039/d2dd00129b

الاتاحة: http://hdl.handle.net/10852/105833
https://doi.org/10.1039/d2dd00129b

المؤلفون: Olsen, Jogvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Dundas, Karen Oda Hjorth, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegard, Erik D., 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 Jorgen Aa., Norman, Patrick

المصدر: Journal of Chemical Physics. 152(21)

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-277974
https://doi.org/10.1063/1.5144298

المؤلفون: 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

مصطلحات موضوعية: VDP::Mathematics and natural science: 400::Chemistry: 440, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440

Relation: Journal of Chemical Theory and Computation; info:eu-repo/grantAgreement/RCN/FRINATEK/274918/Norway/Response theory for advanced spectroscopic experiments//; info:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//; nfo:eu-repo/grantAgreement/RCN/FRINATEK/250743/Norway/New Dimensions in Theoretical Multiphoton Spectroscopy//; Dundas, Beerepoot, Ringholm, Reine, Bast, List, Kongsted, Ruud, Olsen. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. 2021;17(6):3599-3617; FRIDAID 1926930; https://hdl.handle.net/10037/22807

الاتاحة: https://hdl.handle.net/10037/22807
https://doi.org/10.1021/acs.jctc.0c01323

المؤلفون: Merlot, Patrick, Kjaergaard, Thomas, Helgaker, Trygve, Lindh, Roland, Aquilante, Francesco, Reine, Simen, Pedersen, Thomas Bondo

المصدر: Journal of Computational Chemistry. 34(17):1486-1496

مصطلحات موضوعية: resolution-of-the-identity, density fitting, indefinite two-electron integral matrix, convergence problems, HartreeFock, density-functional theory

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-202890
https://uu.diva-portal.org/smash/get/diva2:634678/FULLTEXT01.pdf

المؤلفون: Kneiding, Hannes, Lukin, Ruslan, Lang, Lucas, Reine, Simen, Pedersen, Thomas Bondo, De Bin, Riccardo, Balcells, David

المصدر: Kneiding, Hannes Lukin, Ruslan Lang, Lucas Reine, Simen Pedersen, Thomas Bondo De Bin, Riccardo Balcells, David . Deep learning metal complex properties with natural quantum graphs. Digital Discovery. 2023, 2(3), 618-633
Digital Discovery

Relation: NFR/262695

الاتاحة: http://hdl.handle.net/10852/105833

المؤلفون: Kumar, Chandan, Fliegl, Heike, Jensen, Frank, Teale, Andrew M., Reine, Simen, Kjaergaard, Thomas

مصطلحات موضوعية: Kohn-Sham DFT response theory, Density fitting, RI, ADMM

Relation: https://nottingham-repository.worktribe.com/output/931815; International Journal of Quantum Chemistry; https://nottingham-repository.worktribe.com/file/931815/1/ADMM_quad_rsp.pdf

الاتاحة: https://doi.org/10.1002/qua.25639
https://nottingham-repository.worktribe.com/file/931815/1/ADMM_quad_rsp.pdf
https://nottingham-repository.worktribe.com/output/931815

المؤلفون: Wang, Yang Min, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, Kristensen, Kasper

المصدر: Wang , Y M , Hättig , C , Reine , S , Valeev , E , Kjærgaard , T & Kristensen , K 2016 , ' Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context ' , The Journal of Chemical Physics , vol. 144 , no. 204112 , 204112 . https://doi.org/10.1063/1.4951696

مصطلحات موضوعية: Resolution of identity second-order Møller-Plesset perturbation explicitly correlated theory, Divide Expand Consolidate Method, Local Correlation Methods

وصف الملف: application/pdf

Relation: https://pure.au.dk/portal/en/publications/b66fa823-1df1-4ec3-a142-d6af9698cdb0

الاتاحة: https://pure.au.dk/portal/en/publications/b66fa823-1df1-4ec3-a142-d6af9698cdb0
https://doi.org/10.1063/1.4951696
https://pure.au.dk/ws/files/114504690/ERC22.pdf

المؤلفون: Baudin, Pablo, Ettenhuber, Patrick, Reine, Simen, Kristensen, Kasper, Kjærgaard, Thomas

المصدر: Baudin , P , Ettenhuber , P , Reine , S , Kristensen , K & Kjærgaard , T 2016 , ' Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model ' , Journal of Chemical Physics , vol. 144 , no. 5 , 054102 . https://doi.org/10.1063/1.4940732

وصف الملف: application/pdf

الاتاحة: https://pure.au.dk/portal/en/publications/29e58103-60ee-4050-8211-84068ae93802
https://doi.org/10.1063/1.4940732
https://pure.au.dk/ws/files/114504644/ERC21.pdf
http://www.scopus.com/inward/record.url?scp=84957828025&partnerID=8YFLogxK

المؤلفون: Bugeanu, Monica, Di Remigio, Roberto, Mozgawa, Krzysztof, Reine, Simen Sommerfelt, Harbrecht, Helmut, Frediani, Luca

المصدر: 1463-9076.

Relation: http://urn.nb.no/URN:NBN:no-52684; Bugeanu, Monica Di Remigio, Roberto Mozgawa, Krzysztof Reine, Simen Sommerfelt Harbrecht, Helmut Frediani, Luca . Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics - PCCP. 2015, 17(47), 31566-31581; http://hdl.handle.net/10852/48842; 1313550; info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical Chemistry, Chemical Physics - PCCP&rft.volume=17&rft.spage=31566&rft.date=2015; Physical Chemistry, Chemical Physics - PCCP; 17; 31566; 31581; http://dx.doi.org/10.1039/c5cp03410h; URN:NBN:no-52684; Fulltext https://www.duo.uio.no/bitstream/handle/10852/48842/5/c5cp03410h.pdf

الاتاحة: http://hdl.handle.net/10852/48842
http://urn.nb.no/URN:NBN:no-52684
https://doi.org/10.1039/c5cp03410h

المؤلفون: Kneiding, Hannes, Lukin, Ruslan, Lang, Lucas, Reine, Simen, Pedersen, Thomas Bondo, De Bin, Riccardo, Balcells, David

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2022-fd43k-v2
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/636a7ec1fbfd380ea3d50478/original/deep-learning-metal-complex-properties-with-natural-quantum-graphs.pdf

المؤلفون: Bugeanu, Monica, Di Remigio, Roberto, Mozgawa, Krzysztof, Reine, Simen Sommerfelt, Harbrecht, Helmut, Frediani, Luca

وصف الملف: application/pdf

Relation: https://edoc.unibas.ch/39868/1/Bugeanu_etal_PCCP_2015_17.pdf; Bugeanu, Monica and Di Remigio, Roberto and Mozgawa, Krzysztof and Reine, Simen Sommerfelt and Harbrecht, Helmut and Frediani, Luca. (2015) Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics, 17 (47). pp. 31566-31581.; urn:ISSN:1463-9076

الاتاحة: http://edoc.unibas.ch/39868/
https://edoc.unibas.ch/39868/
https://edoc.unibas.ch/39868/1/Bugeanu_etal_PCCP_2015_17.pdf
https://doi.org/10.1039/C5CP03410H

المؤلفون: Høst, Stinne, Olsen, Jeppe, Jansik, Branislav, Jørgensen, Poul, Reine, Simen, Helgaker, Trygve, Sałek, Paweł, Coriani, Sonia

المصدر: Trends and Perspectives in Modern Computational Science ; page 177-189 ; ISBN 9789004155411 9789047418627

الاتاحة: http://dx.doi.org/10.1201/b12251-12
http://www.crcnetbase.com/doi/pdf/10.1201/b12251-12

المؤلفون: Helgaker, Trygve, Pawlowski, Filip, Reine, Simen, H_st, Stinne, Jansik, Branislav, Olsen, Jeppe, J_rgensen, Poul, Coriani, Sonia, Salek, Pawel

المصدر: Recent Progress in Computational Sciences and Engineering (2 vols) ; page 1297-1297 ; ISBN 9789004155428 9781466564510

الاتاحة: http://dx.doi.org/10.1201/b12066-142
http://www.crcnetbase.com/doi/pdf/10.1201/b12066-142

المؤلفون: Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonja, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf Egil, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hattig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stine, Høyvik, Ida Marie, Iozzi, Maria Francesca, Jansik, Brannislav, Jensen, Hans-Jørgen Aa., Jonsson, Dan Johan, Jørgensen, Poul, Kauczor, Johanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf Heilemann, Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jogvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas Bondo, Provasi, Patricio F., Reine, Simen Sommerfelt, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Salek, Pawel, Samson, Claire C. M., Sanchez de Meras, Alfredo, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn Hykkerud, Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik, Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans

مصطلحات موضوعية: VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444, VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444

Relation: Wiley Interdisciplinary Reviews. Computational Molecular Science; Norges forskningsråd: 179568; Notur/NorStore: nn2962k; Forsvarets forskningsinstitutt: 1258; info:eu-repo/grantAgreement/RCN/SFF/179568/Norway/CTCC//; Aidas K . [et. al.]: The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 2014;4(3):269-284; FRIDAID 1093240; https://hdl.handle.net/10037/11674

الاتاحة: https://hdl.handle.net/10037/11674
https://doi.org/10.1002/wcms.1172

المؤلفون: Merlot, Patrick, Izsak, Robert, Borgoo, Alex, Kjærgaard, Thomas, Helgaker, Trygve, Reine, Simen

المصدر: Merlot , P , Izsak , R , Borgoo , A , Kjærgaard , T , Helgaker , T & Reine , S 2014 , ' Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution ' , Journal of Chemical Physics , vol. 141 , no. 9 , 094104 . https://doi.org/10.1063/1.4894267

وصف الملف: application/pdf

الاتاحة: https://pure.au.dk/portal/da/publications/chargeconstrained-auxiliarydensitymatrix-methods-for-the-hartreefock-exchange-contribution(551bdd8c-aa27-4c63-916f-3ee7329c5951).html
https://doi.org/10.1063/1.4894267
https://pure.au.dk/ws/files/114487588/ERC7.pdf

المؤلفون: Kristensen, Kasper, Kjærgaard, Thomas, Høyvik, Ida-Marie, Ettenhuber, Patrick, Jørgensen, Poul, Jansik, Branislav, Reine, Simen, Jakowski, Jacek

المصدر: Molecular Physics ; volume 111, issue 9-11, page 1196-1210 ; ISSN 0026-8976 1362-3028

الاتاحة: https://doi.org/10.1080/00268976.2013.783941
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2013.783941

المؤلفون: Kristensen, Kasper, Jørgensen, Poul, Jansik, Branislav, Kjærgaard, Thomas, Reine, Simen

المصدر: Kristensen , K , Jørgensen , P , Jansik , B , Kjærgaard , T & Reine , S 2012 , ' Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme ' , Journal of Chemical Physics , vol. 137 , no. 114102 . https://doi.org/10.1063/1.4752432

وصف الملف: application/pdf

الاتاحة: https://pure.au.dk/portal/en/publications/ad8bdf57-1e1d-44b8-b66a-a67fc53ea38a
https://doi.org/10.1063/1.4752432
https://pure.au.dk/ws/files/114486886/ERC2.pdf

المؤلفون: Yang Min Wang, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, Kristensen, Kasper

المصدر: Journal of Chemical Physics; 2016, Vol. 144 Issue 20, p1-15, 15p, 1 Color Photograph, 2 Diagrams, 3 Charts, 4 Graphs

مصطلحات موضوعية: QUANTUM perturbations, STATISTICAL correlation, QUANTUM chemistry, PARAMETERS (Statistics), MOLECULES

المؤلفون: Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D, Di Remigio, Roberto, List, Nanna H, Faber, Rasmus, Cabral Tenorio, Bruno Nunes, 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

المصدر: Olsen , J M H , Reine , S , Vahtras , O , Kjellgren , E , Reinholdt , P , Hjorth Dundas , K O , Li , X , Cukras , J , Ringholm , M , Hedegård , E D , Di Remigio , R , List , N H , Faber , R , Cabral Tenorio , B N , Bast , R , Pedersen , T B , Rinkevicius , Z , Sauer , S P A , Mikkelsen , K V , Kongsted , J , Coriani , S , Ruud , K , Helgaker , T , Jensen , H J A & Norman , P 2020 , ' Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems ' , The Journal of Chemical Physics , vol. 152 , no. 21 , 214115 .

مصطلحات الفهرس: article

URL: https://orbit.dtu.dk/en/publications/1ab7b56e-eec6-4b8c-a48e-e11a0c1cabb2
https://doi.org/10.1063/1.5144298
https://backend.orbit.dtu.dk/ws/files/214647941/1.5144298.pdf

المؤلفون: Bast, Radovan, Friese, Daniel H., Gao, Bin, Jonsson, Dan J., Ringholm, Magnus, Reine, Simen S., Ruud, Kenneth

Relation: https://github.com/openrsp/openrsp/tree/v1.0.0; https://doi.org/10.5281/zenodo.1491927; https://doi.org/10.5281/zenodo.3923836; oai:zenodo.org:3923836

الاتاحة: https://doi.org/10.5281/zenodo.3923836