Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 4

Results: 7

Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03186-5

By:

Soni, Kaushik;
Chaudhari, Omkar;
Bhattacharyya, Kalishankar

Publication type:

Article

Enantiomerization of helicenes on graphene-like surface: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03184-7

By:

Liu, Xunshan;
Duan, Huimin;
Guo, Yi;
Yang, Na;
Shen, Yongmiao;
Liu, Mingyan;
Shen, Chengshuo

Publication type:

Article

Density functional theory study of SnSe<sub>2</sub> anode for multi-valence cations Ca-, Al- and Zn-ion battery applications.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03183-8

By:

Chakrabarti, Shamik;
Thakur, A. K.

Publication type:

Article

Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH<sub>2</sub>: a comprehensive DFT-D study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03182-9

By:

Brahimi, Nawal;
Moumeni, Hayet;
Nemamcha, Abderrafik;
Boudjahem, Ines;
Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

Thermodynamics and structure of 2D aliphatic alcohol monolayers on graphene within semi-empirical quantum chemical approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03181-w

By:

Kartashynska, Elena S.

Publication type:

Article

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03180-x

By:

Dias, Anne Kéllen de Nazaré dos Reis;
Sousa, Julielson dos Santos;
Gusmão, Eriosvaldo Florentino;
Haiduke, Roberto Luiz Andrade

Publication type:

Article

Properties and applications of basis sets with linearly dependent products.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03175-8

By:

Sizov, Georgii N.;
Staroverov, Viktor N.

Publication type:

Article