Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 11
Results: 11
CH<sub>4</sub>–N<sub>2</sub>, NH<sub>3</sub>–N<sub>2</sub>, H<sub>2</sub>O–N<sub>2</sub> and HF–N<sub>2</sub> complexes: Ab initio studies and comparisons—transition to hydrogen bonding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02678-w
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Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02674-0
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Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02683-z
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Study on structural growth behavior and simulated photoelectron spectroscopy of Sc<sub>2</sub>Si<sub>n</sub><sup>(0,−1)</sup> (n ≤ 8) clusters using G4(MP2) theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02679-9
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Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02689-7
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Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02688-8
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New benzene dimers: a benchmark theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02684-y
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Application of coverage-dependent micro-kinetic study to investigate direct H<sub>2</sub>O<sub>2</sub> synthesis mechanism on Pd(111) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02676-y
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On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02680-2
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Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)<sub>n</sub> molecular aggregates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02681-1
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A theoretical investigation on conformers of imidazolinium salts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02677-x
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