Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 9
Results: 11
Electron binding energies from static linear response calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02831-z
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Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02829-7
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N-dependent self-interaction corrections: Are they still appealing?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02828-8
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Structures and electronic properties of the Mg<sub>n</sub>N and Mg<sub>n-1</sub>N<sub>2</sub> (n = 1–6) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02827-9
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Dielectric behavior of water in [bmim] [Tf2N] room-temperature ionic liquid: molecular dynamic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02825-x
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Conformational changes for porphyrinoid derivatives: an information-theoretic approach study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02824-y
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Reliability and performances of real-time time-dependent auxiliary density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02819-9
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Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02815-z
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Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02807-z
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Density-functional theory studies of vanadium oxide clusters and their cations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02804-2
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Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02802-4
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