Works matching IS 1432881X AND DT 2022 AND VI 141 AND IP 1
Results: 6
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02866-w
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A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02865-x
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- Article
Hammett constants from density functional calculations: charge transfer and perturbations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02863-5
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Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02862-6
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Trends of chemical ordering in Pt-based nanoalloys.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02861-7
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- Article
Charge transfer excitations and constrained density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02860-8
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- Article