| Year |
Citation |
Score |
| 2024 |
Bjørgve M, Tantardini C, Jensen SR, Gerez S GA, Wind P, Di Remigio Eikås R, Dinvay E, Frediani L. VAMPyR-A high-level Python library for mathematical operations in a multiwavelet representation. The Journal of Chemical Physics. 160. PMID 38666572 DOI: 10.1063/5.0203401 |
0.618 |
|
| 2024 |
Brakestad A, Jensen SR, Tantardini C, Pitteloud Q, Wind P, Užulis J, Gulans A, Hopmann KH, Frediani L. Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark. Journal of Chemical Theory and Computation. PMID 38181377 DOI: 10.1021/acs.jctc.3c01095 |
0.644 |
|
| 2024 |
Tantardini C, Di Remigio Eikås R, Bjørgve M, Jensen SR, Frediani L. Full Breit Hamiltonian in the Multiwavelets Framework. Journal of Chemical Theory and Computation. PMID 38163290 DOI: 10.1021/acs.jctc.3c01056 |
0.651 |
|
| 2023 |
Pitteloud Q, Wind P, Jensen SR, Frediani L, Jensen F. Quantifying Intramolecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation. PMID 37595013 DOI: 10.1021/acs.jctc.3c00693 |
0.597 |
|
| 2023 |
Gerez S GA, Di Remigio Eikås R, Jensen SR, Bjørgve M, Frediani L. Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework. Journal of Chemical Theory and Computation. PMID 36933225 DOI: 10.1021/acs.jctc.2c01098 |
0.669 |
|
| 2022 |
Wind P, Bjørgve M, Brakestad A, Gerez S GA, Jensen SR, Eikås RDR, Frediani L. MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties. Journal of Chemical Theory and Computation. PMID 36410396 DOI: 10.1021/acs.jctc.2c00982 |
0.647 |
|
| 2021 |
Brakestad A, Wind P, Jensen SR, Frediani L, Hopmann KH. Multiwavelets applied to metal-ligand interactions: Energies free from basis set errors. The Journal of Chemical Physics. 154: 214302. PMID 34240981 DOI: 10.1063/5.0046023 |
0.601 |
|
| 2020 |
Brakestad A, Jensen SR, Wind P, D'Alessandro M, Genovese L, Hopmann KH, Frediani L. Static polarizabilities at the basis set limit: A benchmark of 124 species. Journal of Chemical Theory and Computation. PMID 32544327 DOI: 10.1021/Acs.Jctc.0C00128 |
0.689 |
|
| 2019 |
Di Remigio R, Giovannini T, Ambrosetti M, Cappelli C, Frediani L. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions. Journal of Chemical Theory and Computation. PMID 31244130 DOI: 10.1021/Acs.Jctc.9B00305 |
0.502 |
|
| 2018 |
Curutchet C, Cupellini L, Kongsted J, Corni S, Frediani L, Steindal AH, Guido CA, Scalmani G, Mennucci B. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of Chemical Theory and Computation. PMID 29439575 DOI: 10.1021/Acs.Jctc.7B00912 |
0.815 |
|
| 2018 |
Di Remigio R, Steindal AH, Mozgawa K, Weijo V, Cao H, Frediani L. PCMSolver: An open-source library for solvation modeling International Journal of Quantum Chemistry. 119: e25685. DOI: 10.1002/Qua.25685 |
0.744 |
|
| 2017 |
Schieschke N, Di Remigio R, Frediani L, Heuser J, Höfener S. Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties. Journal of Computational Chemistry. PMID 28514521 DOI: 10.1002/Jcc.24813 |
0.484 |
|
| 2017 |
Jensen SR, Saha S, Flores-Livas J, Huhn WP, Blum V, Goedecker S, Frediani L. The Elephant in the Room of Density Functional Theory Calculations. The Journal of Physical Chemistry Letters. PMID 28291362 DOI: 10.1021/Acs.Jpclett.7B00255 |
0.678 |
|
| 2016 |
Di Remigio R, Beerepoot MT, Cornaton Y, Ringholm M, Steindal AH, Ruud K, Frediani L. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation. Physical Chemistry Chemical Physics : Pccp. PMID 27905594 DOI: 10.1039/C6Cp06814F |
0.804 |
|
| 2016 |
Jensen SR, Flå T, Jonsson D, Monstad RS, Ruud K, Frediani L. Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved. Physical Chemistry Chemical Physics : Pccp. PMID 27087397 DOI: 10.1039/C6Cp01294A |
0.807 |
|
| 2016 |
Di Remigio R, Mozgawa K, Cao H, Weijo V, Frediani L. A polarizable continuum model for molecules at spherical diffuse interfaces. The Journal of Chemical Physics. 144: 124103. PMID 27036423 DOI: 10.1063/1.4943782 |
0.811 |
|
| 2016 |
Remigio RD, Repisky M, Komorovsky S, Hrobarik P, Frediani L, Ruud K. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts Molecular Physics. 115: 214-227. DOI: 10.1080/00268976.2016.1239846 |
0.796 |
|
| 2016 |
Mozgawa K, Frediani L. Electronic Structure of Small Surfactants: A Continuum Solvation Study The Journal of Physical Chemistry C. 120: 17501-17513. DOI: 10.1021/Acs.Jpcc.6B05309 |
0.802 |
|
| 2015 |
Frediani L, Sundholm D. Real-space numerical grid methods in quantum chemistry. Physical Chemistry Chemical Physics : Pccp. PMID 26528607 DOI: 10.1039/C5Cp90198G |
0.428 |
|
| 2015 |
Bugeanu M, Di Remigio R, Mozgawa K, Reine SS, Harbrecht H, Frediani L. Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry Chemical Physics : Pccp. PMID 26256401 DOI: 10.1039/C5Cp03410H |
0.796 |
|
| 2015 |
Remigio RD, Bast R, Frediani L, Saue T. 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). The Journal of Physical Chemistry. A. 119: 5061-77. PMID 25412410 DOI: 10.1021/Jp507279Y |
0.8 |
|
| 2015 |
Di Remigio R, Bast R, Frediani L, Saue T. 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. 119: 5061-5077. DOI: 10.1021/jp507279y |
0.691 |
|
| 2015 |
Durdek A, Jensen SR, Juselius J, Wind P, Fla˚ T, Frediani L. Adaptive order polynomial algorithm in a multiwavelet representation scheme Applied Numerical Mathematics. 92: 40-53. DOI: 10.1016/J.Apnum.2014.12.006 |
0.778 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, ... ... Frediani L, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.782 |
|
| 2014 |
Jensen SR, Jusélius J, Durdek A, Flå T, Wind P, Frediani L. Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation International Journal of Modeling, Simulation, and Scientific Computing. DOI: 10.1142/S1793962314410037 |
0.802 |
|
| 2014 |
Mozgawa K, Mennucci B, Frediani L. Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions Journal of Physical Chemistry C. 118: 4715-4725. DOI: 10.1021/Jp4117276 |
0.806 |
|
| 2013 |
Beerepoot MTP, Steindal AH, Kongsted J, Brandsdal BO, Frediani L, Ruud K, Olsen JMH. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins Physical Chemistry Chemical Physics. 15: 4735-4743. PMID 23426505 DOI: 10.1039/C3Cp44659J |
0.785 |
|
| 2013 |
Frediani L, Fossgaard E, Flå T, Ruud K. 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. 111: 1143-1160. DOI: 10.1080/00268976.2013.810793 |
0.656 |
|
| 2012 |
Steindal AH, Olsen JMH, Ruud K, Frediani L, Kongsted J. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein Physical Chemistry Chemical Physics. 14: 5440-5451. PMID 22407300 DOI: 10.1039/C2Cp23537D |
0.802 |
|
| 2012 |
Steindal AH, Olsen JMH, Frediani L, Kongsted J, Ruud K. Parallelization of the polarizable embedding scheme for higher-order response functions Molecular Physics. 110: 2579-2586. DOI: 10.1080/00268976.2012.721016 |
0.82 |
|
| 2011 |
Steindal AH, Ruud K, Frediani L, Aidas K, Kongsted J. Excitation energies in solution: the fully polarizable QM/MM/PCM method. The Journal of Physical Chemistry. B. 115: 3027-37. PMID 21391548 DOI: 10.1021/Jp1101913 |
0.829 |
|
| 2011 |
Steindal AH, Ruud K, Frediani L, Aidas K, Kongsted J. Excitation energies in solution: The fully polarizable QM/MM/PCM method Journal of Physical Chemistry B. 115: 3027-3037. DOI: 10.1021/jp1101913 |
0.778 |
|
| 2010 |
Weijo V, Mennucci B, Frediani L. Toward a General Formulation of Dispersion Effects for Solvation Continuum Models. Journal of Chemical Theory and Computation. 6: 3358-64. PMID 26617090 DOI: 10.1021/Ct1004565 |
0.438 |
|
| 2010 |
Ferrighi L, Frediani L, Ruud K. Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model. The Journal of Chemical Physics. 132: 024107. PMID 20095663 DOI: 10.1063/1.3291026 |
0.818 |
|
| 2010 |
Weijo V, Randrianarivony M, Harbrecht H, Frediani L. Wavelet formulation of the polarizable continuum model. Journal of Computational Chemistry. 31: 1469-77. PMID 19834886 DOI: 10.1002/Jcc.21431 |
0.356 |
|
| 2010 |
Ferrighi L, Frediani L, Ruud K. Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model Journal of Chemical Physics. 132. DOI: 10.1063/1.3291026 |
0.724 |
|
| 2008 |
Solheim H, Frediani L, Ruud K, Coriani S. An IEF-PCM study of solvent effects on the Faraday B term of MCD Theoretical Chemistry Accounts. 119: 231-244. DOI: 10.1007/S00214-006-0235-9 |
0.785 |
|
| 2007 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Two-photon absorption of [2.2]paracyclophane derivatives in solution: a theoretical investigation. The Journal of Chemical Physics. 127: 244103. PMID 18163666 DOI: 10.1063/1.2814168 |
0.815 |
|
| 2007 |
Rizzo A, Frediani L, Ruud K. An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution. The Journal of Chemical Physics. 127: 164321. PMID 17979352 DOI: 10.1063/1.2787527 |
0.713 |
|
| 2007 |
Ferrighi L, Frediani L, Ruud K. Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model. The Journal of Physical Chemistry. B. 111: 8965-73. PMID 17628096 DOI: 10.1021/Jp0721191 |
0.82 |
|
| 2007 |
Zhao K, Ferrighi L, Frediani L, Wang CK, Luo Y. Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore. The Journal of Chemical Physics. 126: 204509. PMID 17552780 DOI: 10.1063/1.2740641 |
0.731 |
|
| 2007 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation Journal of Chemical Physics. 127. DOI: 10.1063/1.2814168 |
0.69 |
|
| 2007 |
Zhao K, Ferrighi L, Frediani L, Wang CK, Luo Y. Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore Journal of Chemical Physics. 126. DOI: 10.1063/1.2740641 |
0.672 |
|
| 2007 |
Ferrighi L, Frediani L, Ruud K. Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model Journal of Physical Chemistry B. 111: 8965-8973. DOI: 10.1021/jp0721191 |
0.702 |
|
| 2007 |
Sadlej J, Pecul M, Barone V, Cimino P, Pavone M, Cappelli C, Stephens PJ, Devlin FJ, Ruud K, Hug W, Cammi R, Mennucci B, Rizzo A, Ferrarini A, Ågren H, ... ... Frediani L, et al. Properties and Spectroscopies Continuum Solvation Models in Chemical Physics: From Theory to Applications. 125-312. DOI: 10.1002/9780470515235.ch2 |
0.734 |
|
| 2006 |
Jansík B, Rizzo A, Frediani L, Ruud K, Coriani S. Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement? The Journal of Chemical Physics. 125: 234105. PMID 17190545 DOI: 10.1063/1.2404661 |
0.725 |
|
| 2006 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions. The Journal of Chemical Physics. 125: 154112. PMID 17059244 DOI: 10.1063/1.2357925 |
0.819 |
|
| 2006 |
Bondesson L, Frediani L, Agren H, Mennucci B. Solvation of N3- at the water surface: the polarizable continuum model approach. The Journal of Physical Chemistry. B. 110: 11361-8. PMID 16771407 DOI: 10.1021/Jp060794P |
0.633 |
|
| 2006 |
Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. The Journal of Physical Chemistry. A. 110: 2807-15. PMID 16494393 DOI: 10.1021/Jp056443C |
0.788 |
|
| 2006 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions Journal of Chemical Physics. 125. DOI: 10.1063/1.2357925 |
0.695 |
|
| 2006 |
Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model Journal of Physical Chemistry A. 110: 2807-2815. DOI: 10.1021/jp056443c |
0.627 |
|
| 2006 |
Ferrighi L, Frediani L, Cappelli C, Sałek P, Ågren H, Helgaker T, Ruud K. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution Chemical Physics Letters. 425: 267-272. DOI: 10.1016/J.Cplett.2006.04.112 |
0.816 |
|
| 2005 |
Ferrighi L, Marchesan D, Ruud K, Frediani L, Coriani S. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model. The Journal of Chemical Physics. 123: 204104. PMID 16351237 DOI: 10.1063/1.2121587 |
0.826 |
|
| 2005 |
Frediani L, Agren H, Ferrighi L, Ruud K. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model. The Journal of Chemical Physics. 123: 144117. PMID 16238384 DOI: 10.1063/1.2055180 |
0.825 |
|
| 2005 |
Frediani L, Rinkevicius Z, Ågren H. Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model Journal of Chemical Physics. 122. PMID 16035743 DOI: 10.1063/1.1944727 |
0.597 |
|
| 2005 |
Ferrighi L, Marchesan D, Ruud K, Frediani L, Coriani S. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model Journal of Chemical Physics. 123. DOI: 10.1063/1.2121587 |
0.715 |
|
| 2005 |
Frediani L, Ågren H, Ferrighi L, Ruud K. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model Journal of Chemical Physics. 123. DOI: 10.1063/1.2055180 |
0.773 |
|
| 2004 |
Frediani L, Cammi R, Corni S, Tomasi J. A polarizable continuum model for molecules at diffuse interfaces. The Journal of Chemical Physics. 120: 3893-907. PMID 15268556 DOI: 10.1063/1.1643727 |
0.645 |
|
| 2004 |
Frediani L, Cammi R, Pomelli CS, Tomasi J, Ruud K. New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model. Journal of Computational Chemistry. 25: 375-85. PMID 14696072 DOI: 10.1002/Jcc.10381 |
0.801 |
|
| 2004 |
Ruud K, Mennucci B, Cammi R, Frediani L. The calculation of excited-state polarizabilities of solvated molecules Journal of Computational Methods in Sciences and Engineering. 4: 381-397. DOI: 10.3233/Jcm-2004-4314 |
0.771 |
|
| 2004 |
Frediani L, Cammi R, Corni S, Tomasi J. A polarizable continuum model for molecules at diffuse interfaces Journal of Chemical Physics. 120: 3893-3907. DOI: 10.1063/1.1643727 |
0.552 |
|
| 2004 |
Frediani L, Mennucci B, Cammi R. Quantum-mechanical continuum solvation study of the polarizability of halides at the water/air interface Journal of Physical Chemistry B. 108: 13796-13806. DOI: 10.1021/Jp048414S |
0.638 |
|
| 2004 |
Cammi R, Mennucci B, Pomelli C, Cappelli C, Corni S, Frediani L, Trucks GW, Frisch MJ. Second-order Møller-Plesset second derivatives for the polarizable continuum model: Theoretical bases and application to solvent effects in electrophilic bromination of ethylene Theoretical Chemistry Accounts. 111: 66-77. DOI: 10.1007/S00214-003-0521-8 |
0.666 |
|
| 2004 |
Frediani L, Cammi R, Pomelli CS, Tomasi J, Ruud K. New Developments in the Symmetry-Adapted Algorithm of the Polarizable Continuum Model Journal of Computational Chemistry. 25: 375-385. DOI: 10.1002/jcc.10381 |
0.519 |
|
| 2003 |
Ruud K, Frediani L, Cammi R, Mennucci B. Solvent effects on the indirect spin-spin coupling constants of benzene:The DFT-PCM approach International Journal of Molecular Sciences. 4: 119-134. DOI: 10.3390/I4030119 |
0.766 |
|
| 2003 |
Cammi R, Frediani L, Mennucci B, Ruud K. Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution Journal of Chemical Physics. 119: 5818-5827. DOI: 10.1063/1.1603728 |
0.782 |
|
| 2003 |
Cammi R, Frediani L, Mennucci B, Tomasi J. Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: The effect of the macroscopic nonlinear polarization at the output frequency Journal of Molecular Structure: Theochem. 633: 209-216. DOI: 10.1016/S0166-1280(03)00275-6 |
0.623 |
|
| 2002 |
Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV. A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation Journal of Chemical Physics. 117: 13-26. DOI: 10.1063/1.1480871 |
0.778 |
|
| 2000 |
Frediani L, Pomelli CS, Tomasi J. n-Alkyl alcohols at the water/vapour and water/benzene interfaces: A study on phase transfer energies Physical Chemistry Chemical Physics. 2: 4876-4883. DOI: 10.1039/B004330N |
0.396 |
|
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