Bilde av Frediani, Luca
Photo: Ukjent
Bilde av Frediani, Luca
Department of Chemistry luca.frediani@uit.no +4777644082 Tromsø REALF C 304

Luca Frediani


Professor, Theoretical and Computational Chemistry, Hylleraas Centre for Quantum Molecular Sciences


  • Stig Rune Jensen, Antoine Pacifique Romain Durdek, Magnar Bjørgve, Peter Wind, Tor Flå, Luca Frediani :
    Kinetic energy-free Hartree–Fock equations: an integral formulation
    Journal of Mathematical Chemistry 2022 ARKIV / DOI
  • Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Helen Hopmann :
    Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors
    Journal of Chemical Physics 2021 ARKIV / DOI
  • Anders Brakestad, Stig Rune Jensen, Peter Wind, Marco D'Alessandro, Luigi Genovese, Kathrin Helen Hopmann et al.:
    Static polarizabilities at the basis set limit: A benchmark of 124 species
    Journal of Chemical Theory and Computation 2020 ARKIV / DOI
  • Roberto Di Remigio, Arnfinn Hykkerud Steindal, Krzysztof Mozgawa, Ville Weijo, Hui Cao, Luca Frediani :
    PCMSolver: An open‐source library for solvation modeling
    International Journal of Quantum Chemistry 2019 FULLTEKST / ARKIV / DOI
  • Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti, Chiara Cappelli, Luca Frediani :
    Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
    Journal of Chemical Theory and Computation 2019 ARKIV / DOI
  • Luca Frediani, Oliviero Andreussi, Heather J. Kulik :
    Coding solvation: challenges and opportunities
    International Journal of Quantum Chemistry 2019 FULLTEKST / DOI
  • Carles Curutchet, Lorenzo Cupellini, Jacob Kongsted, Stefano Corni, Luca Frediani, Arnfinn Hykkerud Steindal et al.:
    Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
    Journal of Chemical Theory and Computation 2018 DOI
  • Stig Rune Jensen, Santanu Saha, Jose A Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker et al.:
    The Elephant in the Room of Density Functional Theory Calculations
    The Journal of Physical Chemistry Letters 2017 ARKIV / DOI
  • Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser, Sebastian Höfener :
    Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties
    Journal of Computational Chemistry 2017 DOI
  • Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobárik, Luca Frediani, Kenneth Ruud :
    Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
    Molecular Physics 2017 DATA / ARKIV / DOI
  • Stig Rune Jensen, Tor Flå, Dan Johan Jonsson, Rune Sørland Monstad, Kenneth Ruud, Luca Frediani :
    Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved
    Physical Chemistry, Chemical Physics - PCCP 2016 ARKIV / DOI
  • Roberto Di Remigio, Krzysztof Mozgawa, Hui Cao, Ville Weijo, Luca Frediani :
    A polarizable continuum model for molecules at spherical diffuse interfaces
    Journal of Chemical Physics 2016 ARKIV / DOI
  • Krzysztof Mozgawa, Luca Frediani :
    Electronic structure of small surfactants: a continuum solvation study
    Journal of Physical Chemistry C 2016 ARKIV / DOI
  • Roberto Di Remigio, Maarten Beerepoot, Yann Cornaton, Magnus Ringholm, Arnfinn Hykkerud Steindal, Kenneth Ruud :
    Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
    Physical Chemistry, Chemical Physics - PCCP 2016 DATA / FULLTEKST / ARKIV / DOI
  • Antoine Pacifique Romain Durdek, Stig Rune Jensen, Jonas Juselius, Peter Wind, Tor Flå, Luca Frediani :
    Adaptive order polynomial algorithm in a multi-wavelet representation scheme
    Applied Numerical Mathematics 2015 ARKIV / DOI
  • Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue :
    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 ARKIV / DOI
  • Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, Luca Frediani :
    Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
    Physical Chemistry, Chemical Physics - PCCP 2015 ARKIV / DOI
  • Luca Frediani, Dage Sundholm :
    Real-space numerical grid methods in quantum chemistry
    Physical Chemistry, Chemical Physics - PCCP 2015 ARKIV / DOI
  • Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjørn Bakken, Radovan Bast, Linus Boman et al.:
    The Dalton quantum chemistry program system
    Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ARKIV / DOI
  • Kathrin Helen Hopmann, Luca Frediani, Annette Bayer :
    Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome
    Organometallics 2014 ARKIV / DOI
  • Stig Rune Jensen, Jonas Juselius, Antoine Pacifique Romain Durdek, Tor Flå, Peter Wind, Luca Frediani :
    Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation
    International Journal of Modeling, Simulation, and Scientific Computing 2014 ARKIV / DOI
  • Krzysztof Mozgawa, Benedetta Mennucci, Luca Frediani :
    Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
    Journal of Physical Chemistry C 2014 ARKIV / DOI
  • Luca Frediani, Eirik Fossgaard, Tor Flå, Kenneth Ruud :
    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 DOI
  • Maarten Beerepoot, Arnfinn Hykkerud Steindal, Jacob Kongsted, Bjørn Olav Brandsdal, Luca Frediani, Kenneth Ruud :
    A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
    Physical Chemistry, Chemical Physics - PCCP 2013 DOI
  • Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Kenneth Ruud, Luca Frediani, Jacob Kongsted :
    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 ARKIV / DOI
  • Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Luca Frediani, Jacob Kongsted, Kenneth Ruud :
    Parallelization of the polarizable embedding scheme for higher-order response functions
    Molecular Physics 2012 DOI
  • Arnfinn Hykkerud Steindal, Kenneth Ruud, Luca Frediani, Kestutis Aidas, Jacob Kongsted :
    Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
    Journal of Physical Chemistry B 2011 DOI
  • Lara Ferrighi, Luca Frediani, Kenneth Ruud :
    Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model
    Journal of Chemical Physics 2010 DOI
  • Ville Weijo, Maharavo Randrianarivony, Helmut Harbrecht, Luca Frediani :
    Wavelet Formulation of the Polarizable Continuum Model
    Journal of Computational Chemistry 2010 DOI
  • Ville Weijo, Benedetta Mennucci, Luca Frediani :
    Toward a General Formulation of Dispersion Effects for Solvation Continuum Models
    Journal of Chemical Theory and Computation 2010 DOI
  • Harald Solheim, Luca Frediani, Kenneth Ruud, Sonia Coriani :
    An IEF-PCM study of solvent effects on the Faraday B term of Magnetic Circular Dichroism
    Theoretical Chemistry Accounts 2008
  • Harald Solheim, Luca Frediani, Kenneth Ruud, Sonia Coriani :
    An IEF-PCM study of solvent effects on the Faraday B term of MCD
    Theoretical Chemistry Accounts 2008 DOI
  • Luca Frediani :
    Molecules at surfaces and interfaces
    John Wiley & Sons 2007
  • Antonio Rizzo, Kenneth Ruud, Luca Frediani :
    An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution
    Journal of Chemical Physics 2007
  • Lara Ferrighi, Luca Frediani, Eirik Fossgaard, Kenneth Ruud :
    Two-photon absorption of 2.2paracyclophane derivatives in solution: A theoretical investigation
    Journal of Chemical Physics 2007 FULLTEKST / DOI
  • Lara Ferrighi, Luca Frediani, Kenneth Ruud :
    Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model
    Journal of Physical Chemistry B 2007 DOI
  • Ke Zhao, Lara Ferrighi, Luca Frediani, Chuan-Kui Wang, Yi Luo :
    Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore
    Journal of Chemical Physics 2007 DOI
  • Lara Ferrighi, Luca Frediani, Chiara Cappelli, Pawel Salek, Hans Ågren, Trygve Helgaker :
    Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) og push-pull phenylpolyenes in solution
    Chemical Physics Letters 2006
  • L Bondesson, Luca Frediani, H Agren, B Mennucci :
    Solvation of N-3(-) at the water surface: The Polarizable Continuum Model approach
    Journal of Physical Chemistry B 2006
  • Peter Wind, Magnar Bjørgve, Anders Brakestad, Gabriel Gerez, Stig Rune Jensen, Roberto Di Remigio et al.:
    MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties
    Journal of Chemical Theory and Computation 2022 DOI
  • Luca Frediani :
    DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
    2022
  • Luca Frediani :
    DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
    2022
  • Luca Frediani :
    Benchmarking and validating electronic structure at the basis set limit with Multiwavelets
    2022
  • Anders Andersen, Stian Normann Anfinsen, Luca Frediani :
    Fremragende læring med beregningsorientert programmering
    2019
  • Luca Frediani :
    MRChem: Quantum Chemistry at the basis set limit with Multiwavelets
    2019
  • Anders Andersen, Stian Normann Anfinsen, Luca Frediani :
    Fremragende læring med beregningsorientert programmering
    Nordic Journal of STEM Education 2019 FULLTEKST / SAMMENDRAG
  • Luca Frediani, Kathrin Helen Hopmann, Trond Jørgensen, Arne O. Smalås :
    Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?
    Nordlys 21. June 2017 FULLTEKST
  • Tor Flå, Luca Frediani, Kenneth Ruud :
    Mer enn matematiske krusninger
    Nordlys 22. May 2017 FULLTEKST
  • Luca Frediani :
    Density Functional Theory at the Basis Set Limit with Multiwavelets
    2015 ARKIV
  • Roberto Di Remigio, Luca Frediani :
    A modular implementation of the Polarizable Continuum Model for Solvation
    2014

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    Teaching

    KJE-2001, Theoretical chemistry and spectroscopy

    The course is given in Norwgian, but English will be adopted if exchange students are participating.

     




    REALF C 304

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