Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 7
Results: 11
Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2116-9
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Substrate-mediated single-atom isolation: dispersion of Ni and La on γ-graphyne.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2117-8
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Simple correlated wave-function for excitons in 0D, quasi-1D and quasi-2D quantum dots.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2107-x
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The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2113-z
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A theoretical study of the low-lying excited states and the photophysics of dimethoxy curcumin in cyclohexane and acetonitrile.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2108-9
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Perturbed reactivity descriptors: the chemical hardness.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2109-8
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The [3+2] cycloaddition reaction in CpRu(allyl)(acetylene).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2111-1
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Theoretical study of metal-doped β-GaO photocatalysts for overall water splitting.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2112-0
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Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2115-x
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Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2118-7
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The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2106-y
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