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