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Luca Frediani
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The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
1442*2014
Excitation energies in solution: the fully polarizable QM/MM/PCM method
AH Steindal, K Ruud, L Frediani, K Aidas, J Kongsted
The Journal of Physical Chemistry B 115 (12), 3027-3037, 2011
1552011
The elephant in the room of density functional theory calculations
SR Jensen, S Saha, JA Flores-Livas, W Huhn, V Blum, S Goedecker, ...
The journal of physical chemistry letters 8 (7), 1449-1457, 2017
1342017
Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para …
R Cammi, L Frediani, B Mennucci, K Ruud
The Journal of chemical physics 119 (12), 5818-5827, 2003
1322003
Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model
L Frediani, Z Rinkevicius, H Ågren
The Journal of chemical physics 122 (24), 2005
1312005
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution
L Ferrighi, L Frediani, C Cappelli, P Sałek, H Ågren, T Helgaker, K Ruud
Chemical physics letters 425 (4-6), 267-272, 2006
1082006
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
R Cammi, L Frediani, B Mennucci, J Tomasi, K Ruud, KV Mikkelsen
The Journal of chemical physics 117 (1), 13-26, 2002
882002
A polarizable continuum model for molecules at diffuse interfaces
L Frediani, R Cammi, S Corni, J Tomasi
The Journal of chemical physics 120 (8), 3893-3907, 2004
872004
A combined quantum mechanics/molecular mechanics study of the one-and two-photon absorption in the green fluorescent protein
AH Steindal, JMH Olsen, K Ruud, L Frediani, J Kongsted
Physical Chemistry Chemical Physics 14 (16), 5440-5451, 2012
832012
Solvent effects on the indirect spin–spin coupling constants of benzene: the DFT-PCM approach
K Ruud, L Frediani, R Cammi, B Mennucci
International Journal of Molecular Sciences 4 (3), 119-134, 2003
802003
Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore
K Zhao, L Ferrighi, L Frediani, CK Wang, Y Luo
The Journal of chemical physics 126 (20), 2007
782007
Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model
M Pecul, E Lamparska, C Cappelli, L Frediani, K Ruud
The Journal of Physical Chemistry A 110 (8), 2807-2815, 2006
672006
Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels …
L Frediani, E Fossgaard, T Flå, K Ruud
Molecular Physics 111 (9-11), 1143-1160, 2013
602013
Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model
L Frediani, H Ågren, L Ferrighi, K Ruud
The Journal of chemical physics 123 (14), 2005
592005
Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved
SR Jensen, T Flå, D Jonsson, RS Monstad, K Ruud, L Frediani
Physical Chemistry Chemical Physics 18 (31), 21145-21161, 2016
562016
A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
MTP Beerepoot, AH Steindal, J Kongsted, BO Brandsdal, L Frediani, ...
Physical Chemistry Chemical Physics 15 (13), 4735-4743, 2013
552013
Quantum-mechanical continuum solvation study of the polarizability of halides at the water/air interface
L Frediani, B Mennucci, R Cammi
The Journal of Physical Chemistry B 108 (36), 13796-13806, 2004
472004
Toward a general formulation of dispersion effects for solvation continuum models
V Weijo, B Mennucci, L Frediani
Journal of Chemical Theory and Computation 6 (11), 3358-3364, 2010
442010
An IEF-PCM study of solvent effects on the Faraday term of MCD
H Solheim, L Frediani, K Ruud, S Coriani
Theoretical Chemistry Accounts 119 (1), 231-244, 2008
382008
Two-photon absorption of [2.2] paracyclophane derivatives in solution: A theoretical investigation
L Ferrighi, L Frediani, E Fossgaard, K Ruud
The Journal of chemical physics 127 (24), 2007
372007
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Articles 1–20