Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 19

Results: 14

Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27492

By:

Deng, Chi;
Zhang, Hui;
Du, Yang;
Du, Xia;
Shang, Yan;
Yang, Hongda;
Wang, Xuan;
Chen, Qingguo;
Li, Zesheng

Publication type:

Article

Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27491

By:

Wang, Yue;
Liu, Cui;
Gong, Lidong;
Yang, Zhongzhi

Publication type:

Article

Captodative Versus Push‐Pull Aromatic Cyclopentadienyl Derivatives.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27490

By:

Shainyan, B. A.

Publication type:

Article

Computational Approach to the Study of Acidochromic Properties of Donor‐π‐Acceptor Systems Based on Dimethylamino‐Substituted Dyes With Intramolecular Charge Transfer.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27488

By:

Mediantsev, Evgeny;
Dubinets, Nikita;
Lobova, Natalia

Publication type:

Article

Quantum Chemical Molecular Dynamics Simulations for Methane‐Water Cages.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27487

By:

Lanza, Giuseppe

Publication type:

Article

Investigation of Hydantoin‐Based Drugs Used in the Treatment of Epilepsy Using Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics, ADMET, In Vitro, and Spectroscopic Methods.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27485

By:

Kandemir, Minnet Can;
Bicak, Bilge;
Kecel‐Gunduz, Serda;
Akman, Gizem

Publication type:

Article

Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare‐Earth Ternary Chalcogenides.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27484

By:

Mohamed, Abdelhay Salah;
Abbas, Faheem

Publication type:

Article

Elucidating the Hydrolysis and Polymerization Reactions of Al3+‐Solvated Molecules by Reactive Molecular Dynamics Simulation.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27483

By:

Liu, Feng;
Zhao, Qi;
Xia, Yuguo;
Jiao, Xiuling;
Chen, Dairong

Publication type:

Article

Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27482

By:

Dixit, Aparna;
Saxena, Arti;
Abraham, Jisha Annie;
Dubey, Shubha;
Sharma, Ramesh;
Qaid, Saif M. H.;
Štich, Ivan;
Aslam, Muhammad;
Zetsepin, Anatoly

Publication type:

Article

First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27481

By:

Shahzad, Muhammad Khuram;
Hussain, Shoukat;
Ashraf, Ghulam Abbas;
Azeem, Waqar;
Tirth, Vineet;
Alqahtani, Hassan;
Algahtani, Ali;
Al‐Mughanam, Tawfiq

Publication type:

Article

Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27480

By:

Krawmanee, Pacharaporn;
Gleeson, M. Paul;
Gleeson, Duangkamol

Publication type:

Article

Computational Study on SnS2 as Anode Material for Magnesium Ion Battery.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27478

By:

Dang, Jianmeng;
Li, Yanze

Publication type:

Article

Theoretical Study on the Synthesis Efficiency and Yield of Imidazole Derivatives Based on the Glyoxal and Diamine.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27476

By:

Liu, Huaxin;
Chen, Zhiyang;
Ma, Yinhua;
Lv, Meiheng;
Yin, Shuhui;
Shang, Fangjian;
Liu, Jianyong

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2024, v. 124, n. 19, p. 1, doi. 10.1002/qua.27168
Publication type:: Article

Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 19

Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism.

Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods.

Captodative Versus Push‐Pull Aromatic Cyclopentadienyl Derivatives.

Computational Approach to the Study of Acidochromic Properties of Donor‐π‐Acceptor Systems Based on Dimethylamino‐Substituted Dyes With Intramolecular Charge Transfer.

Quantum Chemical Molecular Dynamics Simulations for Methane‐Water Cages.

Investigation of Hydantoin‐Based Drugs Used in the Treatment of Epilepsy Using Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics, ADMET, In Vitro, and Spectroscopic Methods.

Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare‐Earth Ternary Chalcogenides.

Elucidating the Hydrolysis and Polymerization Reactions of Al<sup>3+</sup>‐Solvated Molecules by Reactive Molecular Dynamics Simulation.

Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis.

First Principle Investigations of Cesium Based Cubic CsSiX<sub>3</sub> (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study.

Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity.

Computational Study on SnS<sub>2</sub> as Anode Material for Magnesium Ion Battery.

Theoretical Study on the Synthesis Efficiency and Yield of Imidazole Derivatives Based on the Glyoxal and Diamine.

Issue Information.