Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 3

Results: 14

Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27352

By:

Soriano‐Agueda, Luis

Publication type:

Article

Density functional study on highly energetic organic azides with empirical formula Cn(N3)m.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27351

By:

Mahajan, Tnu;
Bhargava, Gaurav;
Sharma, Hitesh

Publication type:

Article

The interface effect on the lithiation of silicon/graphene composites: The first principles study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27343

By:

Wang, M.;
Yang, C. X.;
Leng, X. Y.;
Chen, Y.;
Yang, S. B.;
Li, W.;
Hong, W.;
Xu, Y.

Publication type:

Article

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27330

By:

Kubaib, Attar;
Afroze, N. Nadeem;
Imran, Predhanekar Mohamed;
Natarajan, Prabu;
Balu, Devipriya;
Ansari, Anjum

Publication type:

Article

Influence of molecular orientation on the photodissociation process of LiH molecules.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27357

By:

Yan, Yan;
Liu, Hong‐Ru;
Sheng, Zhu‐Ying;
Cui, Peng‐Fei;
Yu, Jie;
Chai, Shuo

Publication type:

Article

Photothermally and optomechanically induced transparency in a hybrid optomechanical system.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27356

By:

Hu, Huayin;
Gao, Fan;
Guan, Zixiang;
Xu, Jinzhao;
Chen, Jianhao;
Yu, Chunchao;
Chen, Fang;
Wang, Boyun;
Zhang, Huafeng;
Sun, Lihui

Publication type:

Article

Magnetic and thermoelectric properties of REMoN3 (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27353

By:

Haq, Saeed Ul;
Muhammad, Raz;
Alqorashi, Afaf Khadr;
Shafiullah, Muhammad;
Sohail, Amir;
Laref, Amel;
Faizan, Muhammad

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27152
Publication type:: Article

Thermoelectric properties of two‐dimensional ternary transition metal nitrides HfNF.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27350

By:

Zhang, Zi‐Meng;
Chang, Wen‐Li;
Sun, Zi‐Qi;
He, Xin‐Huan;
Zhang, Ji‐Long;
Wei, Xiao‐Ping;
Tao, Xiaoma

Publication type:

Article

TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27349

By:

Kostjukov, Victor V.

Publication type:

Article

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX3 (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27340

By:

Ghani, Muhammad Usman;
Sagir, Muhammad;
Tahir, Muhammad Bilal;
Ullah, Sami;
Assiri, Mohammed Ali

Publication type:

Article

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27339

By:

Kumar, Rajneesh;
Singh, Ajeet

Publication type:

Article

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27338

By:

Zhang, Yue;
Xin, Zhaorui;
Ding, Zhiheng;
Wang, Pan;
Wang, Muhan;
Wang, Xinpeng;
Xu, Qingqing;
Xu, Jing;
Li, Zhongjuan;
Guan, Jing;
Hou, Dongshuai

Publication type:

Article

Comparative study of GQ and QG indices as potentially favorable molecular descriptors.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 3, p. 1, doi. 10.1002/qua.27334

By:

Kumar, Virendra;
Das, Shibsankar

Publication type:

Article

Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 3

Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods.

Density functional study on highly energetic organic azides with empirical formula C<sub>n</sub>(N<sub>3</sub>)<sub>m</sub>.

The interface effect on the lithiation of silicon/graphene composites: The first principles study.

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes.

Influence of molecular orientation on the photodissociation process of LiH molecules.

Photothermally and optomechanically induced transparency in a hybrid optomechanical system.

Magnetic and thermoelectric properties of REMoN<sub>3</sub> (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study.

Issue Information.

Thermoelectric properties of two‐dimensional ternary transition metal nitrides HfNF.

TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction.

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX<sub>3</sub> (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study.

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective.

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations.

Comparative study of GQ and QG indices as potentially favorable molecular descriptors.