Found: 12
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The Reliability of the Density‐Functional Theory in Actinide Endohedral Systems.
- Published in:
- Advanced Theory & Simulations, 2019, v. 2, n. 10, p. N.PAG, doi. 10.1002/adts.201900138
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- Article
Structural Influence on Superatomic Orbitals of Typical Gold Nanostructure Building Blocks.
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- Journal of Electronic Materials, 2017, v. 46, n. 7, p. 3938, doi. 10.1007/s11664-016-5006-3
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- Article
Depolymerization of Free-Radical Polymers with Spin Migrations.
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- ChemPhysChem, 2015, v. 16, n. 15, p. 3308, doi. 10.1002/cphc.201500645
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- Article
Hydrogen bonding cooperation in glycine‐(water)<sub><italic>n</italic></sub> clusters studied by density functional theory calculations.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 12, p. 1, doi. 10.1002/qua.25556
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- Article
The self-consistent charge density functional tight-binding theory study of carbon adatoms using tuned Hubbard U parameters.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 4, p. n/a, doi. 10.1002/qua.25320
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- Article
Correlation between electron delocalization and structural planarization in small water rings.
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 13, p. 817, doi. 10.1002/qua.24897
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- Article
Pretraining of attention-based deep learning potential model for molecular simulation.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01278-7
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- Article
The synthesis and electrical transport of ligand-protected Au clusters.
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- European Physical Journal D (EPJ D), 2017, v. 71, n. 9, p. 1, doi. 10.1140/epjd/e2017-80040-y
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- Article
Corrigendum: Molecular orbital analysis of the hydrogen bonded water dimer.
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- Scientific Reports, 2016, p. 29148, doi. 10.1038/srep29148
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- Article
Molecular orbital analysis of the hydrogen bonded water dimer.
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- Scientific Reports, 2016, p. 22099, doi. 10.1038/srep22099
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- Article
Slippage in stacking of graphene nanofragments induced by spin polarization.
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- Scientific Reports, 2015, p. 10985, doi. 10.1038/srep10985
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- Article
Chirality recognition in concerted proton transfer process for prismatic water clusters.
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- Nano Research, 2016, v. 9, n. 9, p. 2782, doi. 10.1007/s12274-016-1167-x
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- Article