Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 2
Results: 5
QSAR and machine learning-driven proposition of novel 1,3,4-oxadiazoles and structure-based studies of their antibacterial activities against Xanthomonas oryzae.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03174-9
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An alternative material obtained for spintronic applications using first-principles approximations: TiV<sub>2</sub>Se<sub>4</sub> spinel.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03173-w
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Computational insights to look for the feasibility of intramolecular proton transfer reaction in some imine-functionalized derivatives: a comparative Ab-initio analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03172-x
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Electronic structure and carbon dioxide potential activation by magnesium (II) complexes with several diazines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-024-03171-4
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Uncovering electronic exchange behavior: exploring insights from simple models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-024-03170-5
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- Article