How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1395, doi. 10.1002/jcc.27094
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 14
Results: 7
1
2
Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1381, doi. 10.1002/jcc.27093
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- Publication type:
- Article
3
GalaxyDock2‐HEME: Protein–ligand docking for heme proteins.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1369, doi. 10.1002/jcc.27092
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- Publication type:
- Article
4
Benchmarking applicability of medium‐resolution cryo‐EM protein structures for structure‐based drug design.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1360, doi. 10.1002/jcc.27091
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- Publication type:
- Article
5
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1347, doi. 10.1002/jcc.27090
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- Publication type:
- Article
6
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1334, doi. 10.1002/jcc.27089
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1329, doi. 10.1002/jcc.26908
- Publication type:
- Article