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
Category Archives: Computational and Theoretical Chemistry
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
Computational selection of singlet fission colorants
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Diego López-Carballeira, Tomáš Polcar
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
Exploring polaron formation in PEDOT oligomers through Advanced DFT analysis
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Ricardo E. Padilla-Hernandez, Joaquín Barroso-Flores, A.R. Hernandez-Martinez
DFT studies on the reaction mechanism of Ru(II)-catalyzed the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation of aromatic amide and alkylation of non-active olefins
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Xin-Rui Zhu, De-Cai Fang
Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): J. Swaminathan, P. Anbusrinivasan, A. Vijayalakshmi
A computational characterization of the reaction mechanisms for the reactions N(<sup>2</sup>D) + CH<sub>3</sub>CN and HC<sub>3</sub>N and implications for the nitrogen-rich organic chemistry of Titan
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Luca Mancini, Marzio Rosi, Dimitrios Skouteris, Gianmarco Vanuzzo, Giacomo Pannacci, Piergiorgio Casavecchia, Nadia Balucani
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Shuichao Hu, Song Liu, Helin Ye, Hua Deng, Jian Hu, Hao Cui
Beyond vanilla: The dissociation mechanism of vanillin in four charge states
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Xiangkun Wu, Daniil Salionov, Patrick Hemberger, Frédéric Vogel, Andras Bodi, Saša Bjelić