Luca Frediani
Professor, Teoretisk og berengningsbasert kjemi, Hylleraas-senteret
- 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; Volum 154 (21). 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) 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) 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. (data) 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. (data) (fulltekst) 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) 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.
Undervisning
KJE-1001, Generell kjemi
KJE-2001, Teoretisk kjemi og spektroskopi
KJE-3101, Kvantekjemi
KJE-3102, Beregningskjemi
KJE-3103, Kvantekjemiske metoder
Alle masterkurs (KJE-3XXX) er som regel undervist på engelsk, med mindre alle deltagere snakker norsk/skandinavisk. KJE-2001 gis på engelsk ved behov.