Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride von Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K., Erba, Alessandro

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57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study von Desmarais, Jacques K., Bi, Wenli, Zhao, Jiyong, Hu, Michael Y., Alp, Esen, Tse, John S.

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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry von Erba, Alessandro, Desmarais, Jacques K., Casassa, Silvia, Civalleri, Bartolomeo, Donà, Lorenzo, Bush, Ian J., Searle, Barry, Maschio, Lorenzo, Edith-Daga, Loredana, Cossard, Alessandro, Ribaldone, Chiara, Ascrizzi, Eleonora, Marana, Naiara L., Flament, Jean-Pierre, Kirtman, Bernard

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Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals von Desmarais, Jacques K, Maul, Jefferson, Civalleri, Bartolomeo, Erba, Alessandro, Vignale, Giovanni, Pittalis, Stefano

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Electron Localization Function for Noncollinear Spins von Desmarais, Jacques K, Vignale, Giovanni, Bencheikh, Kamel, Erba, Alessandro, Pittalis, Stefano

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Fundamental Role of Fock Exchange in Relativistic Density Functional Theory von Desmarais, Jacques K, Flament, Jean-Pierre, Erba, Alessandro

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Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians von Desmarais, Jacques K., De Frenza, Alessandro, Erba, Alessandro

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Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method von Desmarais, Jacques K, Erba, Alessandro, Flament, Jean-Pierre, Kirtman, Bernard

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Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories von Desmarais, Jacques K., Komorovsky, Stanislav, Flament, Jean-Pierre, Erba, Alessandro

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Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals von Cossard, Alessandro, Desmarais, Jacques K, Casassa, Silvia, Gatti, Carlo, Erba, Alessandro

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Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory von Desmarais, Jacques K., Flament, Jean-Pierre, Erba, Alessandro

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Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids von Desmarais, Jacques K., Boccuni, Alberto, Flament, Jean-Pierre, Kirtman, Bernard, Erba, Alessandro

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Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation von Desmarais, Jacques K, Erba, Alessandro, Flament, Jean-Pierre, Kirtman, Bernard

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The Electron-Density Distribution of UCl4 and Its Topology from X-ray Diffraction von Cossard, Alessandro, Gianopoulos, Christopher, Desmarais, Jacques, Casassa, Silvia, Gatti, Carlo, Erba, Alessandro, Pinkerton, Alan

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Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO von Desmarais, Jacques K., Erba, Alessandro, Pan, Yuanming, Civalleri, Bartolomeo, Tse, John S.

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Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)] von Desmarais, Jacques K., Flament, Jean-Pierre, Erba, Alessandro

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Desmarais et al. Reply von Desmarais, Jacques K, Erba, Alessandro, Pan, Yuanming, Civalleri, Bartolomeo, Tse, John S

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Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories von Desmarais, Jacques K., Flament, Jean-Pierre, Erba, Alessandro

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Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe2 von Boccuni, Alberto, Peluzo, Bárbara Maria Teixeira Costa, Bodo, Filippo, Ambrogio, Giacomo, Maul, Jefferson, Mitoli, Davide, Vignale, Giovanni, Pittalis, Stefano, Kraka, Elfi, Desmarais, Jacques K., Erba, Alessandro

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Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 von Boccuni, Alberto, Peluzo, Bárbara Maria Teixeira Costa, Bodo, Filippo, Ambrogio, Giacomo, Maul, Jefferson, Mitoli, Davide, Vignale, Giovanni, Pittalis, Stefano, Kraka, Elfi, Desmarais, Jacques K, Erba, Alessandro

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