Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 1
Results: 12
Study of the hydrogen evolution properties of cluster Co<sub>n</sub>MoS (n = 1–5) using density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02943-0
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Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02952-z
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MP2 study of the adsorption of CO<sub>2</sub> onto the water monomer, dimer and trimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02942-1
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First principles study on stability of base and precious metals pentlandite-like compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02951-0
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Theoretical investigation of the structure and spectroscopy of uranium oxide species.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02947-w
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Janus behavior of Au atoms interacting with fluorine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02946-x
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Origin invariant molecular orbital decomposition of optical rotation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02944-z
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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02950-1
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Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02948-9
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Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02941-2
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New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02940-3
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The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02939-w
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