Works matching IS 1432881X AND DT 2024 AND VI 143 AND IP 1
Results: 10
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03075-9
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Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03077-7
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Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03084-8
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A theoretical method to assess cyclability of intercalation electrode materials using DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03083-9
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Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03082-w
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Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03081-x
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Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03080-y
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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03079-5
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Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03078-6
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A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03071-z
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