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Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 2

Results: 5

1

QSAR and machine learning-driven proposition of novel 1,3,4-oxadiazoles and structure-based studies of their antibacterial activities against Xanthomonas oryzae.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03174-9

By:

de Faria, Ingrid V. P.;
de Mesquita, Antônio Pedro Lemos;
da Cunha, Elaine F. F.;
Freitas, Matheus P.

Publication type:

Article

2

Computational insights to look for the feasibility of intramolecular proton transfer reaction in some imine-functionalized derivatives: a comparative Ab-initio analysis.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03172-x

By:

Bose, Debosreeta

Publication type:

Article

3

An alternative material obtained for spintronic applications using first-principles approximations: TiV<sub>2</sub>Se<sub>4</sub> spinel.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-025-03173-w

By:

Kartal, Yeliz Güleşci;
Ahmed, Wisam Ayad Ahmed;
Özdemir, Evren Görkem;
Doğruer, Semih;
Balmumcu, Fadime Irmak;
Merdan, Ziya

Publication type:

Article

4

Electronic structure and carbon dioxide potential activation by magnesium (II) complexes with several diazines.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-024-03171-4

By:

Nájera-Lara, Mónica;
Bivián-Castro, Egla Y.;
Rubio-Jiménez, Carlos A.;
Segoviano-Garfias, José J. N.

Publication type:

Article

5

Uncovering electronic exchange behavior: exploring insights from simple models.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-024-03170-5

By:

Rezaei, Mahnaz;
Abouie, Jahanfar;
Nazari, Fariba

Publication type:

Article