Found: 17
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t2gd orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites.
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- Journal of Computational Chemistry, 2024, v. 45, n. 24, p. 2048, doi. 10.1002/jcc.27391
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- Article
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case.
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- Materials (1996-1944), 2023, v. 16, n. 4, p. 1532, doi. 10.3390/ma16041532
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- Article
Strategies for the optimization of the structure of crystalline compounds.
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- Journal of Computational Chemistry, 2022, v. 43, n. 3, p. 184, doi. 10.1002/jcc.26781
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- Article
Crystal chemistry and partitioning of halogens in hydrous silicates.
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- Contributions to Mineralogy & Petrology, 2021, v. 176, n. 12, p. 1, doi. 10.1007/s00410-021-01860-y
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- Article
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
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- Journal of Computational Chemistry, 2021, v. 42, n. 12, p. 806, doi. 10.1002/jcc.26500
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- Article
Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages.
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- European Journal of Minerology, 2020, v. 32, n. 4, p. 387, doi. 10.5194/ejm-32-387-2020
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- Article
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
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- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1638, doi. 10.1002/jcc.26206
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- Article
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2380-3
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- Article
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2375-0
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- Article
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1835-7
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- Article
Hydrogrossular, Ca<sub>3</sub>Al<sub>2</sub>(SiO<sub>4</sub>)<sub>3-x</sub>(H<sub>4</sub>O<sub>4</sub>)<sub>x</sub>: An ab initio investigation of its structural and energetic properties.
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- American Mineralogist, 2015, v. 100, n. 11/12, p. 2637, doi. 10.2138/am-2015-5334
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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 infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation.
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- American Mineralogist, 2013, v. 98, p. 966, doi. 10.2138/am.2013.4156
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- Article
Performance of 12 DFT functionals in the study of crystal systems: Al<sub>2</sub>SiO<sub>5</sub> orthosilicates and Al hydroxides as a case study.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2260, doi. 10.1002/qua.22574
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On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
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- Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 855, doi. 10.1002/jcc.21370
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- Article
Pseudopotential Periodic Hartree-Fock Study of the Cristobalite Phases of Silica and Germanium Dioxide.
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- Journal of the American Ceramic Society, 1992, v. 75, n. 5, p. 1239, doi. 10.1111/j.1151-2916.1992.tb05563.x
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Comparative study of spinel compounds: A pseudopotential periodic Hartree-Fock calculation of Mg<sub>2</sub>SiO<sub>4</sub>, Mg<sub>2</sub>GeO<sub>4</sub>, Al<sub>2</sub>MgO<sub>4</sub>, and Ga<sub>2</sub>MgO<sub>4</sub>.
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- Journal of Geophysical Research. Solid Earth, 1991, v. 96, n. B4, p. 6107, doi. 10.1029/90JB02725
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- Article