Luca Frediani
Professor, Teoretisk og berengningsbasert kjemi, Hylleraas-senteret
Quentin Grégoire Pitteloud,
Peter Ariaan Wind,
Stig Rune Jensen,
Luca Frediani,
Frank Jensen
:
Quantifying Intramolecular Basis Set Superposition Errors
Journal of Chemical Theory and Computation 2023 DOI
Gabriel Adolfo Gerez Sazo,
Roberto Di Remigio Eikås,
Stig Rune Jensen,
Magnar Bjørgve,
Luca Frediani
:
Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
Journal of Chemical Theory and Computation 2023 DOI
Stig Rune Jensen,
Antoine Pacifique Romain Durdek,
Magnar Bjørgve,
Peter Wind,
Tor Flå,
Luca Frediani
:
Kinetic energy-free Hartree–Fock equations: an integral formulation
Gabriel A. Gerez S,
Roberto Di Remigio Eikås,
Stig Rune Jensen,
Magnar Bjørgve,
Luca Frediani
:
Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
Journal of Chemical Theory and Computation 2022 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
Anders Brakestad,
Stig Rune Jensen,
Peter Wind,
Marco D'Alessandro,
Luigi Genovese,
Kathrin Helen Hopmann
m.fl.:
Static polarizabilities at the basis set limit: A benchmark of 124 species
Roberto Di Remigio,
Arnfinn Hykkerud Steindal,
Krzysztof Mozgawa,
Ville Weijo,
Hui Cao,
Luca Frediani
:
PCMSolver: An open‐source library for solvation modeling
Roberto Di Remigio,
Tommaso Giovannini,
Matteo Ambrosetti,
Chiara Cappelli,
Luca Frediani
:
Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
Luca Frediani,
Oliviero Andreussi,
Heather J. Kulik
:
Coding solvation: challenges and opportunities
Carles Curutchet,
Lorenzo Cupellini,
Jacob Kongsted,
Stefano Corni,
Luca Frediani,
Arnfinn Hykkerud Steindal
m.fl.:
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
m.fl.:
The Elephant in the Room of Density Functional Theory Calculations
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
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
Roberto Di Remigio,
Krzysztof Mozgawa,
Hui Cao,
Ville Weijo,
Luca Frediani
:
A polarizable continuum model for molecules at spherical diffuse interfaces
Krzysztof Mozgawa,
Luca Frediani
:
Electronic structure of small surfactants: a continuum solvation study
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
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
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)
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
Luca Frediani,
Dage Sundholm
:
Real-space numerical grid methods in quantum chemistry
Kestutis Aidas,
Celestino Angeli,
Keld L. Bak,
Vebjørn Bakken,
Radovan Bast,
Linus Boman
m.fl.:
The Dalton quantum chemistry program system
Kathrin Helen Hopmann,
Luca Frediani,
Annette Bayer
:
Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome
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
Krzysztof Mozgawa,
Benedetta Mennucci,
Luca Frediani
:
Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
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
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
Luca Frediani
:
A journey on the Multiwavelet train in a Quantum Chemistry landscape
2023
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
Peter Wind,
Magnar Bjørgve,
Anders Brakestad,
Gabriel Gerez,
Stig Rune Jensen,
Roberto Di Remigio
m.fl.:
MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties
Journal of Chemical Theory and Computation 2022 DOI
Anders Andersen,
Stian Normann Anfinsen,
Luca Frediani
:
Fremragende læring med beregningsorientert programmering
Nordic Journal of STEM Education 2019 FULLTEKST / SAMMENDRAG
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
Luca Frediani,
Kathrin Helen Hopmann,
Trond Jørgensen,
Arne O. Smalås
:
Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?
Nordlys 21. juni 2017 FULLTEKST
Tor Flå,
Luca Frediani,
Kenneth Ruud
:
Mer enn matematiske krusninger
Nordlys 22. mai 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
De 50 siste resultatene fra Cristin vises på siden. Se alle arbeider i Cristin her →
Undervisning
KJE-2001, Teoretisk kjemi og spektroskopi
KJE-2001 gis som regel på norsk, men engelsk vil bli brukt dersom utvekslingsstudenter deltar.