Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 15

Results: 15

Approximate solutions for diatomic molecules under combined potentials in a global monopole and Aharonov–Bohm flux field.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27460

By:

Nayek, Sujay Kumar;
Dutta, Barnali;
Pradhan, Bhumika

Publication type:

Article

Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27459

By:

Zhang, Yongmei;
Wang, Xiaopan;
Gao, Yuqi;
Zhang, Xiuqing

Publication type:

Article

The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27458

By:

Rodriguez‐Espejo, G.;
Nader, D. J.;
Segura‐Landa, J. A.;
Ortiz‐Monfil, J.

Publication type:

Article

Theoretical study on the effect of shear deformation on WSe<sub>2</sub> as a cathode material for calcium ion batteries.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27457

By:

Chen, Kuiyuan;
Feng, Yanyan

Publication type:

Article

Hydrogenation of hexene catalyzed by a ruthenium (II) complex with N‐heterocyclic carbene ligands.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27456

By:

Achour, Sofiene;
Hosni, Zied;
Tangour, Bahoueddine

Publication type:

Article

Model two states dynamics of photo‐detachment [F‐H‐F]− induced by an optimally designed polychromatic field.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27455

By:

Seal, Dipayan;
Sen, Shrabani;
Chaudhury, Pinaki;
Ghosh, Subhasree

Publication type:

Article

Differences in carbonyl groups and boron acceptors in MR‐TADF and full‐color emission merging strategies: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27454

By:

Huang, Shengyao;
Zhang, Kunsheng;
Tang, Limei;
Chen, Ling;
Luo, Yujiao;
Li, Yuman;
Shen, Wei

Publication type:

Article

Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27453

By:

Shen, Kun;
Ning, Junjie;
Zhao, Rui;
Gao, Kunqi;
Yin, Xiangyu;
Hou, Linxi

Publication type:

Article

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27452

By:

García, Víctor;
Zorrilla, David;
Fernández, Manuel;
Sánchez‐Márquez, Jesús

Publication type:

Article

Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27451

By:

Arumugam, Karthick;
Chandran, Kaliraj;
Zochedh, Azar;
Ansar, Sabah;
Sultan, Asath Bahadur;
Kumar, Yedluri Anil;
Kathiresan, Thandavarayan

Publication type:

Article

Quantitative structure‐property relationship techniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27450

By:

Benmouloud, Widad;
Euldji, Imane;
Si‐Moussa, Cherif;
Benkortbi, Othmane

Publication type:

Article

Aromaticity of tropylium derivatives: When and why might captodative structures be preferred over the isomeric push‐pull structures?

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27449

By:

Shainyan, Bagrat A.

Publication type:

Article

Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27448

By:

Feng, Xinglong;
Jian, Sheng;
Chen, Huimin;
Chen, Jianhua

Publication type:

Article

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27447

By:

Munir, H. Bushra;
Afaq, A.;
Gassoumi, Abdelaziz;
Ahmed, Muhammad;
Bakar, Abu

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2024, v. 124, n. 15, p. 1, doi. 10.1002/qua.27164
Publication type:: Article