Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 9
Results: 6
Theoretical study of both low- and high-temperature γ-Bi2MoO6 crystalline phases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02666-0
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Trans ligand effects on <sup>195</sup>Pt NMR shielding constants of square planar Pt(II) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02663-3
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Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02662-4
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Searching for distinct classes of atomic and molecular states using convergence and separability criteria.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02661-5
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Benchmark studies on protonated benzene (BZH<sup>+</sup>) and water (W<sub>n</sub>, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02660-6
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Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02657-1
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- Article