Found: 12
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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
Catalytic CO<sub>2</sub> Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement.
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- ChemSusChem, 2024, v. 17, n. 4, p. 1, doi. 10.1002/cssc.202300737
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- Article
First Principles Calculations of Getchellite AsSbS<sub>3</sub> in Bulk and Monolayer Structures.
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- Physica Status Solidi (B), 2023, v. 260, n. 3, p. 1, doi. 10.1002/pssb.202200592
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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
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
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- Journal of Computational Chemistry, 2023, v. 44, n. 2, p. 65, doi. 10.1002/jcc.27015
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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
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO 3 : An Ab-Initio Quantum Mechanical Treatment.
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- Symmetry (20738994), 2021, v. 13, n. 9, p. 1650, doi. 10.3390/sym13091650
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- Article
Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1390, doi. 10.1002/jcc.26550
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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
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
Scalars, vectors and tensors evolving from slabs to bulk.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2360-7
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- Article
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study.
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- American Mineralogist, 2011, v. 96, n. 11, p. 1787, doi. 10.2138/am.2011.3804
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- Article