Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 4
Results: 11
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02743-y
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The structure of 1,3-butadiene clusters: Benchmarking the density-functional based tight-binding method and finite temperature properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02742-z
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Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02741-0
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Extracting vibrational anharmonicities from short driven molecular dynamics trajectories.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02740-1
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Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02732-1
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AgmRhn clusters with m+n≤55.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02736-x
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Interaction of hydrogen with palladium–copper nanoalloys.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02737-w
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Benchmarking density functional theory methods for modelling cationic metal–argon complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02734-z
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Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02733-0
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Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02735-y
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Variational properties of auxiliary density functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02731-2
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