Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 5

Results: 6

Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03194-5

By:

Ji, Jincheng;
Zhu, Simin;
Li, Hui

Publication type:

Article

Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03191-8

By:

Rahal, Mahmoud;
Bouabdallah, Ibrahim;
Drissi El Bouzaidi, Rachid;
Youssef, Lghazi;
Belaaouad, Said;
El Hajbi, Abdeslam

Publication type:

Article

Distinguishing damaged DNA bases: a detailed TDDFT study of the HHG and optical absorption cross-section spectra of DNA adducts.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03190-9

By:

Mohammadtabar, Fatemeh;
Rajaie Khorasani, Reza;
Mohammadi-Manesh, Hossein;
Kazempour, Ali

Publication type:

Article

Insights into the fluorescence mechanism of a dual-signal probe based on α, β-unsaturated carbonyl group for detecting hydrazine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03189-2

By:

Wang, Lei;
Dong, Lulu;
Wu, Jiajia;
Xiang, Tiancheng;
Zhang, Wenjing;
Duan, Ruihong

Publication type:

Article

Scientific contributions making a difference.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03188-3

By:

Sancho-García, J. C.

Publication type:

Article

Insights into the structural, thermodynamic, electronic, and mechanical properties of CaMn2O4 polymorphs via density functional theory analysis.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03185-6

By:

Roberts, O.;
Lethole, N. L.;
Mukumba, P.

Publication type:

Article

Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 5

Structural evolution of Ca<sub>4</sub>Al<sub>3</sub>Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations.

Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds.

Distinguishing damaged DNA bases: a detailed TDDFT study of the HHG and optical absorption cross-section spectra of DNA adducts.

Insights into the fluorescence mechanism of a dual-signal probe based on α, β-unsaturated carbonyl group for detecting hydrazine.

Scientific contributions making a difference.

Insights into the structural, thermodynamic, electronic, and mechanical properties of CaMn<sub>2</sub>O<sub>4</sub> polymorphs via density functional theory analysis.