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2019
1 Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca.
Fremragende læring med beregningsorientert programmering. MNT-konferansen 2019; 2019-03-28 - 2019-03-29
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2 Andersen, Anders; Anfinsen, Stian Normann; Frediani, Luca.
Fremragende læring med beregningsorientert programmering. Nordic Journal of STEM Education 2019 ;Volum 3.(1) s. 70-74
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3 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) s. 4056-4068
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4 Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca.
PCMSolver: An open‐source library for solvation modeling. International Journal of Quantum Chemistry 2019 ;Volum 119.(1) s. 1-28
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2018
5 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) s. 1671-1681
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2017
6 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. Molecular Physics 2017 ;Volum 115.(1-2) s. 214-227
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7 Flå, Tor; Frediani, Luca; Ruud, Kenneth.
Mer enn matematiske krusninger. Nordlys 2017
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8 Frediani, Luca; Hopmann, Kathrin Helen; Jørgensen, Trond; Smalås, Arne O..
Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?. Bladet Nordlys 2017
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9 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) s. 1449-1457
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10 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) s. 1693-1703
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2016
11 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. Physical Chemistry, Chemical Physics - PCCP 2016 ;Volum 19. s. 366-379
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12 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. s. -
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13 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) s. 21145-21161
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14 Mozgawa, Krzysztof; Frediani, Luca.
Electronic structure of small surfactants: a continuum solvation study. Journal of Physical Chemistry C 2016 ;Volum 120.(31) s. 17501-17513
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2015
15 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) s. 31566-31581
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16 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) s. 5061-5077
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17 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. s. 40-53
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18 Frediani, Luca.
Density Functional Theory at the Basis Set Limit with Multiwavelets. Research visit; 2015-11-05 - 2015-11-06
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19 Frediani, Luca; Sundholm, Dage.
Real-space numerical grid methods in quantum chemistry. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volum 17.(47) s. 31357-31359
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2014
20 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) s. 269-284
FFI MET NR NTNU UiO UiT Untitled
 
21 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
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22 Hopmann, Kathrin Helen; Frediani, Luca; Bayer, Annette.
Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome. Organometallics 2014 ;Volum 33.(11) s. 2790-2797
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23 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. Suppl. 01
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24 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) s. 4715-4725
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2013
25 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) s. 4735-4743
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26 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) s. 1143-1160
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2012
27 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) s. 2579-2586
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28 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) s. 5440-5451
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2011
29 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) s. 3027-3037
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2010
30 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) s. -
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31 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) s. 3358-3364
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32 Weijo, Ville; Randrianarivony, Maharavo; Harbrecht, Helmut; Frediani, Luca.
Wavelet Formulation of the Polarizable Continuum Model. Journal of Computational Chemistry 2010 ;Volum 31.(7) s. 1469-1477
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2008
33 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. s. 231-244
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34 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. s. 231-244
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2007
35 Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth.
Two-photon absorption of 2.2paracyclophane derivatives in solution: A theoretical investigation. Journal of Chemical Physics 2007 ;Volum 127.
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36 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. s. 8965-8973
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37 Frediani, Luca.
Molecules at surfaces and interfaces. I: Continuum Solvation Models in Chemical Physics: From Theory to Applications. John Wiley & Sons 2007 ISBN 0470029382. s. 300-312
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38 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.
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39 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.
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2006
40 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. s. 267-272
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41 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.
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42 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.
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43 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.
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44 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. s. 2807-2815
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2005
45 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. s. -
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46 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. s. -
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