Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used.

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Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used.

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2017 nî lūn-bûn

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2017年学术文章

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Reliability of interacting qua ...... act of the approximation used.

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Reliability of interacting qua ...... act of the approximation used.

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Reliability of interacting qua ...... act of the approximation used.

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Reliability of interacting qua ...... act of the approximation used.

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Reliability of interacting qua ...... act of the approximation used.

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Reliability of interacting qua ...... act of the approximation used.

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P1476

Reliability of interacting qua ...... pact of the approximation used

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P2093

Ignacy Cukrowski

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P2860

Communication: The role of the positivity N-representability conditions in natural orbital functional theory.

Accurate integration over atomic regions bounded by zero-flux surfaces.

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.

An improved density matrix functional by physically motivated repulsive corrections.

Ad hoc methods for accurate determination of Bader's atomic boundary.

Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules.

On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes.

Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory.

The nature of the hydrogen bond: a synthesis from the interacting quantum atoms picture.

P304

16375-16386

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P31

scholarly article

P356

10.1039/C7CP02216F

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P407

English

P433

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P478

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Pavel M Polestshuk

P577

2017-06-01T00:00:00Z

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P698

28616950

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data quality