Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Ricardo E. Padilla-Hernandez, Joaquín Barroso-Flores, A.R. Hernandez-Martinez
Monthly Archives: October 2023
Main group tin single atom catalyst supported by C<sub>5</sub>N monolayer for oxygen evolution reactions
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Yijun Du, Zhen Yang, Yan Li, Chenze Qi, Chengxin Wang
Computational selection of singlet fission colorants
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Diego López-Carballeira, Tomáš Polcar
A theoretical investigation on hirshfeld surface, IR., UV–Vis, <sup>1</sup>H and <sup>13</sup>C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(<span class=”small-caps”>l</span>-proline)zinc(II)
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Fatima Zohra Boudjenane, Zohra Douaa Benyahlou, Mohammed Hadj Mortada Belhachemi, Nourdine Boukabcha, Ömer Tamer, Salem Yahiaoui, Yusuf Atalay, Erdoğan Tarcan, Abdelkader Chouaih
Based on density functional theory: Reactions mechanism of Ta<sub>n</sub> (n = 2–5) clusters and water molecules
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Jiabao Hu, Shunping Shi, Dan Lei, Zhanjiang Duan, Jing Jiang, Leilei Tang, Deliang Chen
Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath
Copyrolysis characteristics of polyvinyl chloride, polyethylene and polypropylene based on ReaxFF molecular simulation
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sijia Xu, Yuyan Hu, Mudassir Hussain Tahir, Weijie Hu, Pengfei Zhang, Yulin Tang
Insights into the geometrical parameters, charge distribution, and reactivity of Ca, Mg, Sr, and Bi complexes of piroxicam and meloxicam: A quantum chemical study
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): Nasir Maha, Malka M. Samra, Nadeem Laraib, Ahmad Irfan, Muhammad Azam, Muhammad Asim Raza Basra
Molecular modelling of Al<sub>24</sub>N<sub>24</sub> nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): Hafiz Ali Rizwan, Muhammad Usman Khan, Abdul Hamid, Junaid Yaqoob, Riaz Hussain, Saeed Ahmed, Manawwer Alam
Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): De-Liang Chen, Shi-Xiong Li, Yue-Ju Yang