Communication: Rationale for a new class of double-hybrid approximations in density-functional theory von Toulouse, Julien, Sharkas, Kamal, Brémond, Eric, Adamo, Carlo

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The effect of self-interaction error on electrostatic dipoles calculated using density functional theory von Johnson, Alexander I., Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A.

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Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets von Sharkas, Kamal, Pritchard, Ben, Autschbach, Jochen

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Analytic Gradients for Complete Active Space Pair-Density Functional Theory von Sand, Andrew M, Hoyer, Chad E, Sharkas, Kamal, Kidder, Katherine M, Lindh, Roland, Truhlar, Donald G, Gagliardi, Laura

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Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions von Withanage, Kushantha P. K., Sharkas, Kamal, Johnson, J. Karl, Perdew, John P., Peralta, Juan E., Jackson, Koblar A.

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Double-hybrid density-functional theory applied to molecular crystals von Sharkas, Kamal, Toulouse, Julien, Maschio, Lorenzo, Civalleri, Bartolomeo

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Range-separated double-hybrid density-functional theory applied to periodic systems von Sansone, Giuseppe, Civalleri, Bartolomeo, Usvyat, Denis, Toulouse, Julien, Sharkas, Kamal, Maschio, Lorenzo

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Ab initio study of the chemical states of water on Cr2O3(00 0 1): From the isolated molecule to saturation coverage von COSTA, Dominique, SHARKAS, Kamal, ISLAM, Mazharul M, MARCUS, Philippe

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Double-hybrid density-functional theory made rigorous von Sharkas, Kamal, Toulouse, Julien, Savin, Andreas

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Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles von Gendron, Frédéric, Sharkas, Kamal, Autschbach, Jochen

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Self-interaction error overbinds water clusters but cancels in structural energy differences von Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit, Akter, Sharmin, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Perdew, John P., Peralta, Juan E.

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Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe von Sharkas, Kamal, Gagliardi, Laura, Truhlar, Donald G

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Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions von Withanage, Kushantha P. K., Sharkas, Kamal, Johnson, J. Karl, Perdew, John P., Peralta, Juan E., Jackson, Koblar A.

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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? von Akter, Sharmin, Vargas, Jorge A, Sharkas, Kamal, Peralta, Juan E, Jackson, Koblar A, Baruah, Tunna, Zope, Rajendra R

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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? von Akter, Sharmin, Vargas, Jorge A., Sharkas, Kamal, Peralta, Juan E., Jackson, Koblar A., Baruah, Tunna, Zope, Rajendra R.

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A multiconfigurational hybrid density-functional theory von Sharkas, Kamal, Savin, Andreas, Jensen, Hans Jørgen Aa, Toulouse, Julien

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The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks von Yang, Bo, Sharkas, Kamal, Gagliardi, Laura, Truhlar, Donald G.

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Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings von Joshi, Rajendra P., Trepte, Kai, Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Peralta, Juan E.

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Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation von Sharkas, Kamal, Li, Lin, Trepte, Kai, Withanage, Kushantha P K, Joshi, Rajendra P, Zope, Rajendra R, Baruah, Tunna, Johnson, J Karl, Jackson, Koblar A, Peralta, Juan E

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Self-interaction error overbinds water clusters but cancels in structural energy differences von Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit, Akter, Sharmin, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Perdew, John P., Peralta, Juan E.

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