Personkort bilde
Photo: Ukjent
Professor

Luca Frediani

Professor, Theoretical and Computational Chemistry, Hylleraas Centre for Quantum Molecular Sciences Department of Chemistry
Norwegian flag icon Sami flag icon
77644082
Add vcard to your contact list (vcard)
Tromsø
REALF C 304 (Click for map directions)
  1. Unit startpage
  2. Employees
  3. Luca Frediani

KJE-1001, General chemistry

KJE-2001, Theoretical chemistry and spectroscopy

KJE-3101, Quantum chemistry

KJE-3102, Computational chemistry

KJE-3103, Qunatum chemistry methods

 

All master-level courses (KJE-3XXX) are given in English, unless all student can speak Norwgian/Scandinavian. KJE-2001 is given in English if need be.

  • Brakestad, Anders; Wind, Peter; Jensen, Stig Rune; Frediani, Luca; Hopmann, Kathrin Helen. Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. Journal of Chemical Physics 2021; Volum 154 (21). ISSN 0021-9606.s doi: 10.1063/5.0046023.

  • Brakestad, Anders; Wind, Peter; Jensen, Stig Rune; Frediani, Luca; Hopmann, Kathrin Helen. Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. Journal of Chemical Physics 2021. ISSN 0021-9606.s doi: 10.1063/5.0046023.

  • Brakestad, Anders; Jensen, Stig Rune; Wind, Peter; D'Alessandro, Marco; Genovese, Luigi; Hopmann, Kathrin Helen; Frediani, Luca. Static polarizabilities at the basis set limit: A benchmark of 124 species. Journal of Chemical Theory and Computation 2020; Volum 16. ISSN 1549-9618.s 4874 - 4882.s doi: 10.1021/acs.jctc.0c00128.

  • Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca. PCMSolver: An open‐source library for solvation modeling. (Fulltekst: https://arxiv.org/abs/1804.05895 International Journal of Quantum Chemistry 2019; Volum 119 (1). ISSN 0020-7608.s 1 - 28.s doi: 10.1002/qua.25685.

  • Frediani, Luca; Andreussi, Oliviero; Kulik, Heather J.. Coding solvation: challenges and opportunities. (Fulltekst: https://onlinelibrary.wiley.com/doi/10.1002/qua.25839 International Journal of Quantum Chemistry 2019; Volum 119. ISSN 0020-7608.s doi: 10.1002/qua.25839.

  • Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca. Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions. Journal of Chemical Theory and Computation 2019; Volum 15 (7). ISSN 1549-9618.s 4056 - 4068.s doi: 10.1021/acs.jctc.9b00305.

  • Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of Chemical Theory and Computation 2018; Volum 14 (3). ISSN 1549-9618.s 1671 - 1681.s doi: 10.1021/acs.jctc.7b00912.

  • Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts. (http://www.tandfonline.com/doi/suppl/10.1080/00268976.2016.1239846) Molecular Physics 2017; Volum 115 (1-2). ISSN 0026-8976.s 214 - 227.s doi: 10.1080/00268976.2016.1239846.

  • Jensen, Stig Rune; Saha, Santanu; Flores-Livas, Jose A; Huhn, William; Blum, Volker; Goedecker, Stefan; Frediani, Luca. The Elephant in the Room of Density Functional Theory Calculations. The Journal of Physical Chemistry Letters 2017; Volum 8 (7). ISSN 1948-7185.s 1449 - 1457.s doi: 10.1021/acs.jpclett.7b00255.

  • Schieschke, Nils; Di Remigio, Roberto; Frediani, Luca; Heuser, Johannes; Höfener, Sebastian. Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties. Journal of Computational Chemistry 2017; Volum 38 (19). ISSN 0192-8651.s 1693 - 1703.s doi: 10.1002/jcc.24813.

  • Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca. A polarizable continuum model for molecules at spherical diffuse interfaces. Journal of Chemical Physics 2016; Volum 144. ISSN 0021-9606.s doi: 10.1063/1.4943782.

  • Jensen, Stig Rune; Flå, Tor; Jonsson, Dan Johan; Monstad, Rune Sørland; Ruud, Kenneth; Frediani, Luca. Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved. Physical Chemistry, Chemical Physics - PCCP 2016; Volum 18 (31). ISSN 1463-9076.s 21145 - 21161.s doi: 10.1039/c6cp01294a.

  • Mozgawa, Krzysztof; Frediani, Luca. Electronic structure of small surfactants: a continuum solvation study. Journal of Physical Chemistry C 2016; Volum 120 (31). ISSN 1932-7447.s 17501 - 17513.s doi: 10.1021/acs.jpcc.6b05309.

  • 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.

  • Di Remigio, Roberto; Bast, Radovan; Frediani, Luca; Saue, Trond. Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X= O, S, Se, Te, Po). Journal of Physical Chemistry A 2015; Volum 119 (21). ISSN 1089-5639.s 5061 - 5077.s doi: 10.1021/jp507279y.

  • 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; Volum 17 (47). ISSN 1463-9076.s 31566 - 31581.s doi: 10.1039/c5cp03410h.

  • Frediani, Luca; Sundholm, Dage. Real-space numerical grid methods in quantum chemistry. Physical Chemistry, Chemical Physics - PCCP 2015; Volum 17 (47). ISSN 1463-9076.s 31357 - 31359.s doi: 10.1039/c5cp90198g.

  • Durdek, Antoine Pacifique Romain; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Flå, Tor; Frediani, Luca. Adaptive order polynomial algorithm in a multi-wavelet representation scheme. Applied Numerical Mathematics 2015; Volum 92. ISSN 0168-9274.s 40 - 53.s doi: 10.1016/j.apnum.2014.12.006.

  • 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. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2014; Volum 4 (3). ISSN 1759-0876.s 269 - 284.s doi: 10.1002/wcms.1172.

  • Jensen, Stig Rune; Juselius, Jonas; Durdek, Antoine Pacifique Romain; Flå, Tor; Wind, Peter; Frediani, Luca. Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation. International Journal of Modeling, Simulation, and Scientific Computing 2014; Volum 5. ISSN 1793-9623.s doi: 10.1142/S1793962314410037.

  • Mozgawa, Krzysztof; Mennucci, Benedetta; Frediani, Luca. Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions. Journal of Physical Chemistry C 2014; Volum 118 (9). ISSN 1932-7447.s 4715 - 4725.s doi: 10.1021/jp4117276.

  • Hopmann, Kathrin Helen; Frediani, Luca; Bayer, Annette. Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome. Organometallics 2014; Volum 33 (11). ISSN 0276-7333.s 2790 - 2797.s doi: 10.1021/om5002843.

  • Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; Kongsted, Jacob; Brandsdal, Bjørn Olav; Frediani, Luca; Ruud, Kenneth; Olsen, Jóqvan Magnus Haugaard. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins. Physical Chemistry, Chemical Physics - PCCP 2013; Volum 15 (13). ISSN 1463-9076.s 4735 - 4743.s doi: 10.1039/c3cp44659j.

  • Frediani, Luca; Fossgaard, Eirik; Flå, Tor; Ruud, Kenneth. Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions. Molecular Physics 2013; Volum 111 (9-11). ISSN 0026-8976.s 1143 - 1160.s doi: 10.1080/00268976.2013.810793.

  • Steindal, Arnfinn Hykkerud; Olsen, Jógvan Magnus Haugaard; Ruud, Kenneth; Frediani, Luca; Kongsted, Jacob. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein. Physical Chemistry, Chemical Physics - PCCP 2012; Volum 14 (16). ISSN 1463-9076.s 5440 - 5451.s doi: 10.1039/c2cp23537d.

  • Steindal, Arnfinn Hykkerud; Olsen, Jógvan Magnus Haugaard; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth. Parallelization of the polarizable embedding scheme for higher-order response functions. Molecular Physics 2012; Volum 110 (19-20). ISSN 0026-8976.s 2579 - 2586.s doi: 10.1080/00268976.2012.721016.

  • Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca; Aidas, Kestutis; Kongsted, Jacob. Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method. Journal of Physical Chemistry B 2011; Volum 115 (12). ISSN 1520-6106.s 3027 - 3037.s doi: 10.1021/jp1101913.

  • Ferrighi, Lara; Frediani, Luca; Ruud, Kenneth. Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model. Journal of Chemical Physics 2010; Volum 132 (2). ISSN 0021-9606.s doi: 10.1063/1.3291026.

  • Weijo, Ville; Randrianarivony, Maharavo; Harbrecht, Helmut; Frediani, Luca. Wavelet Formulation of the Polarizable Continuum Model. Journal of Computational Chemistry 2010; Volum 31 (7). ISSN 0192-8651.s 1469 - 1477.s doi: 10.1002/jcc.21431.

  • Weijo, Ville; Mennucci, Benedetta; Frediani, Luca. Toward a General Formulation of Dispersion Effects for Solvation Continuum Models. Journal of Chemical Theory and Computation 2010; Volum 6 (11). ISSN 1549-9618.s 3358 - 3364.s doi: 10.1021/ct1004565.

  • Solheim, Harald; Frediani, Luca; Ruud, Kenneth; Coriani, Sonia. An IEF-PCM study of solvent effects on the Faraday B term of Magnetic Circular Dichroism. Theoretical Chemistry Accounts 2008; Volum 119. ISSN 1432-881X.s 231 - 244.

  • Solheim, Harald; Frediani, Luca; Ruud, Kenneth; Coriani, Sonia. An IEF-PCM study of solvent effects on the Faraday B term of MCD. Theoretical Chemistry Accounts 2008; Volum 119. ISSN 1432-881X.s 231 - 244.s doi: 10.1007/s00214-006-0235-9.

  • Frediani, Luca. Molecules at surfaces and interfaces. John Wiley & Sons 2007 ISBN 0470029382.s 300 - 312.

  • Rizzo, Antonio; Ruud, Kenneth; Frediani, Luca. An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution. Journal of Chemical Physics 2007; Volum 127. ISSN 0021-9606.

  • Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth. Two-photon absorption of 2.2paracyclophane derivatives in solution: A theoretical investigation. (Fulltekst: http://link.aip.org/link/?JCPSA6/127/244103/1 Journal of Chemical Physics 2007; Volum 127. ISSN 0021-9606.s doi: 10.1063/1.2814168.

  • Ferrighi, Lara; Frediani, Luca; Ruud, Kenneth. Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model. Journal of Physical Chemistry B 2007; Volum 111. ISSN 1520-6106.s 8965 - 8973.s doi: 10.1021/jp0721191.

  • Zhao, Ke; Ferrighi, Lara; Frediani, Luca; Wang, Chuan-Kui; Luo, Yi. Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore. Journal of Chemical Physics 2007; Volum 126. ISSN 0021-9606.s doi: 10.1063/1.2740641.

  • Bondesson, L; Frediani, Luca; Agren, H; Mennucci, B. Solvation of N-3(-) at the water surface: The Polarizable Continuum Model approach. Journal of Physical Chemistry B 2006; Volum 110. ISSN 1520-6106.

  • Jansik, Branislav; Rizzo, Antonio; Frediani, Luca; Ruud, Kenneth; Coriani, Sonia. A combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?. Journal of Chemical Physics 2006; Volum 125. ISSN 0021-9606.

  • Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions. Journal of Chemical Physics 2006; Volum 125. ISSN 0021-9606.

  • Ferrighi, Lara; Frediani, Luca; Cappelli, Chiara; Salek, Pawel; Ågren, Hans; Helgaker, Trygve; Ruud, Kenneth. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) og push-pull phenylpolyenes in solution. Chemical Physics Letters 2006; Volum 425. ISSN 0009-2614.s 267 - 272.

  • Pecul, Magdalena; Lamparska, Ewa; Cappelli, Chiara; Frediani, Luca; Ruud, Kenneth. Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model. Journal of Physical Chemistry A 2006; Volum 110. ISSN 1089-5639.s 2807 - 2815.

  • Ferrighi, Lara; Marchesan, Domenico; Ruud, Kenneth; Frediani, Luca; Coriani, Sonia. Gauge-origin independent magnetizabilities of solvated molecules using the polarizable continuum model (PCM). Journal of Chemical Physics 2005; Volum 123. ISSN 0021-9606.

  • Frediani, Luca; Ågren, Hans; Ferrighi, Lara; Ruud, Kenneth. Second-harmonic generation of solvated molecules using MCSCF quadratic response theory and the polarizable continuum model. Journal of Chemical Physics 2005; Volum 123. ISSN 0021-9606.

  • Frediani, Luca. MRChem: Quantum Chemistry at the basis set limit with Multiwavelets. ISTCP-X 2019-07-11 - 2019-07-17 2019.

  • Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca. Fremragende læring med beregningsorientert programmering. (Fulltekst: https://www.ntnu.no/ojs/index.php/njse/article/view/2992/2918 (Sammendrag: http://www.cs.uit.no/~aa/pub/andersen2019a) Nordic Journal of STEM Education 2019; Volum 3 (1). ISSN 2535-4574.s 70 - 74.

  • Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca. Fremragende læring med beregningsorientert programmering. MNT-konferansen 2019 2019-03-28 - 2019-03-29 2019.

  • Flå, Tor; Frediani, Luca; Ruud, Kenneth. Mer enn matematiske krusninger. (Fulltekst: http://nordnorskdebatt.no/article/mer-enn-matematiske-krusninger Nordlys 2017. ISSN 0805-5440.

  • Frediani, Luca; Hopmann, Kathrin Helen; Jørgensen, Trond; Smalås, Arne O.. Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?. Nordlys 2017. ISSN 0805-5440.s doi: http://nordnorskdebatt.no/article/hvordan-kan-uits-restrukturering%20.

  • Frediani, Luca. Density Functional Theory at the Basis Set Limit with Multiwavelets. Research visit 2015-11-05 - 2015-11-06 2015.

  • Di Remigio, Roberto; Frediani, Luca. A modular implementation of the Polarizable Continuum Model for Solvation. Workshop in honour of professor Jacopo Tomasi's 80th birthday 2014-08-31 - 2014-09-01 2014.

  • Frediani, Luca. MRChem: Quantum Chemistry at the basis set limit with Multiwavelets. ISTCP-X 2019-07-11 - 2019-07-17 2019.

  • Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca. Fremragende læring med beregningsorientert programmering. (Fulltekst: https://www.ntnu.no/ojs/index.php/njse/article/view/2992/2918 (Sammendrag: http://www.cs.uit.no/~aa/pub/andersen2019a) Nordic Journal of STEM Education 2019; Volum 3 (1). ISSN 2535-4574.s 70 - 74.

  • Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca. Fremragende læring med beregningsorientert programmering. MNT-konferansen 2019 2019-03-28 - 2019-03-29 2019.

  • Flå, Tor; Frediani, Luca; Ruud, Kenneth. Mer enn matematiske krusninger. (Fulltekst: http://nordnorskdebatt.no/article/mer-enn-matematiske-krusninger Nordlys 2017. ISSN 0805-5440.

  • Frediani, Luca; Hopmann, Kathrin Helen; Jørgensen, Trond; Smalås, Arne O.. Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?. Nordlys 2017. ISSN 0805-5440.s doi: http://nordnorskdebatt.no/article/hvordan-kan-uits-restrukturering%20.

  • Frediani, Luca. Density Functional Theory at the Basis Set Limit with Multiwavelets. Research visit 2015-11-05 - 2015-11-06 2015.

  • Di Remigio, Roberto; Frediani, Luca. A modular implementation of the Polarizable Continuum Model for Solvation. Workshop in honour of professor Jacopo Tomasi's 80th birthday 2014-08-31 - 2014-09-01 2014.

    • [Loading...]

    Member of research group