Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 683, doi. 10.1002/jcc.27274
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 10
Results: 10
1
2
Testing standard basis sets for direct ionizations: H<sup>+</sup> + H at E<sub>Lab</sub> = 0.1-100 keV.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 671, doi. 10.1002/jcc.27272
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- Article
3
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 663, doi. 10.1002/jcc.27280
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- Article
4
Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 655, doi. 10.1002/jcc.27265
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- Article
5
Screening seven-electron boron-centered radicals for dinitrogen activation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 648, doi. 10.1002/jcc.27281
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- Publication type:
- Article
6
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 638, doi. 10.1002/jcc.27269
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- Article
7
MPI-parallelization of the grid inhomogeneous solvation theory calculation.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 633, doi. 10.1002/jcc.27278
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- Article
8
Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 622, doi. 10.1002/jcc.27273
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- Publication type:
- Article
9
Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 610, doi. 10.1002/jcc.27277
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- Publication type:
- Article
10
Cycloaddition reactions via "on water" protocol reactions: A density functional theory study.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 595, doi. 10.1002/jcc.27268
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- Publication type:
- Article