Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 14

Results: 7

Structure and thermodynamic properties of adducts based on cucurbit[6]uril and Fe(III)/Fe(II) aqua complexes: A DFT examination.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27125

By:

Masliy, A. N.;
Grishaeva, T. N.;
Kuznetsov, A. M.

Publication type:

Article

Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27124

By:

Munawar, Hafiza Benish;
Hussain, Abid;
Gouadria, Soumaya;
Noreen, Shahzadi;
Bibi, Nazia;
Tariq, Amna;
Tahir, Muhammad Bilal;
Rehman, Jalil Ur;
Arshad, Saira;
Ali, H. Elhosiny

Publication type:

Article

Adaptive basis sets for practical quantum computing.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27123

By:

Kwon, Hyuk‐Yong;
Curtin, Gregory M.;
Morrow, Zachary;
Kelley, C. T.;
Jakubikova, Elena

Publication type:

Article

Exploration of the binding of antifungal drugs to human P450 2C9 based on docking and molecular dynamics simulation.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27121

By:

Cai, Juan;
Shi, Rongwei

Publication type:

Article

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27119

By:

Garcia, Javier;
Oña, Ofelia B.;
Torre, Alicia;
Lain, Luis;
Alcoba, Diego R.;
Massaccesi, Gustavo E.

Publication type:

Article

Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.27118

By:

Li, Bo;
Yang, Ancang;
Peng, Mingjun;
Duan, Yonghua

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2023, v. 123, n. 14, p. 1, doi. 10.1002/qua.26939
Publication type:: Article

Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 14

Structure and thermodynamic properties of adducts based on cucurbit[6]uril and Fe(III)/Fe(II) aqua complexes: A DFT examination.

Structural, electronic, magnetic, and optical properties of MFe<sub>2</sub>O<sub>4</sub> (M = Ni, Fe, Co) spinel ferrites: A density functional theory study.

Adaptive basis sets for practical quantum computing.

Exploration of the binding of antifungal drugs to human P450 2C9 based on docking and molecular dynamics simulation.

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework.

Exploring Zn doped η′‐Cu<sub>6</sub>Sn<sub>5</sub>: Structural stability, fracture toughness and thermal conductivity.

Issue Information.