Works by Casassa, Silvia
Results: 14
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.
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- Angewandte Chemie, 2025, v. 137, n. 1, p. 1, doi. 10.1002/ange.202413883
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- Article
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 327, doi. 10.1007/s00214-009-0512-5
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- Article
Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 781, doi. 10.1007/s00214-006-0198-x
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- Article
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 726, doi. 10.1007/s00214-006-0119-z
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- Article
C RYSTAL14: A program for the ab initio investigation of crystalline solids.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658
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- Article
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.
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- Angewandte Chemie International Edition, 2025, v. 64, n. 1, p. 1, doi. 10.1002/anie.202413883
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- Article
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials.
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- Nanomaterials (2079-4991), 2022, v. 12, n. 23, p. 4343, doi. 10.3390/nano12234343
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- Article
Computational Characterization of β-Li 3 PS 4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals.
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- Nanomaterials (2079-4991), 2022, v. 12, n. 16, p. 2795, doi. 10.3390/nano12162795
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- Article
Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study.
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- Materials (1996-1944), 2024, v. 17, n. 5, p. 1061, doi. 10.3390/ma17051061
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- Article
Combined DFT-D3 Computational and Experimental Studies on g-C 3 N 4 : New Insight into Structure, Optical, and Vibrational Properties.
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- Materials (1996-1944), 2023, v. 16, n. 10, p. 3644, doi. 10.3390/ma16103644
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- Article
Quantum‐mechanical condensed matter simulations with CRYSTAL.
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- WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1360
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- Article
Electron density analysis of large (molecular and periodic) systems: A parallel implementation.
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- Journal of Computational Chemistry, 2015, v. 36, n. 26, p. 1940, doi. 10.1002/jcc.24033
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- Article
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2113, doi. 10.1002/jcc.20975
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- Article
Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride.
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- Molecules, 2021, v. 26, n. 14, p. 4227, doi. 10.3390/molecules26144227
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- Article